XMB

4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE

Created:2001-07-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count1
Bond Count79
Aromatic Bond Count17
2D diagram of XMB

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Chemical Component Summary

Name4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE
Systematic Name (OpenEye OEToolkits)6-chloro-N-[(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]propyl]naphthalene-2-sulfonamide
FormulaC28 H34 Cl N5 O5 S2
Molecular Weight620.183
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5
SMILESCACTVS3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
SMILESOpenEye OEToolkits1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
Canonical SMILESCACTVS3.341 Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C(=O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
InChIInChI1.03 InChI=1S/C28H34ClN5O5S2/c29-24-3-1-23-18-26(4-2-22(23)17-24)41(38,39)32-20-27(28(35)34-13-15-40(36,37)16-14-34)31-19-21-7-11-33(12-8-21)25-5-9-30-10-6-25/h1-6,9-10,17-18,21,27,31-32H,7-8,11-16,19-20H2/t27-/m0/s1
InChIKeyInChI1.03 PCKATVPAEVWNGE-MHZLTWQESA-N

Related Resource References

Resource NameReference
PubChem 446338