N8J

(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

Created:2019-05-08
Last modified:  2019-05-22

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count66
Aromatic Bond Count18
2D diagram of N8J

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Chemical Component Summary

Name(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(phenylmethyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
FormulaC27 H26 Cl2 N2 O4 S
Molecular Weight545.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl
SMILESCACTVS3.385Clc1ccc([CH]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CC(O3)c4ccc(cc4Cl)Cl)CC5CCC5
Canonical SMILESCACTVS3.385 Clc1ccc([C@H]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)CC5CCC5
InChIInChI1.03 InChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1
InChIKeyInChI1.03 HEKXNQLQQLOBSI-AREMUKBSSA-N

Related Resource References

Resource NameReference
PubChem 138376593