7LR

N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide

Created:2016-12-13
Last modified:  2017-06-21

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count16
2D diagram of 7LR
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Chemical Component Summary

NameN-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide
Systematic Name (OpenEye OEToolkits)~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-2-[3-[(2-azanyl-2-oxidanylidene-ethyl)-methylsulfonyl-amino]-5-chloranyl-phenyl]ethanamide
FormulaC18 H19 Cl N6 O4 S
Molecular Weight450.899
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N
Canonical SMILESCACTVS3.385 C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
Canonical SMILESOpenEye OEToolkits2.0.6 CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N
InChIInChI1.03 InChI=1S/C18H19ClN6O4S/c1-30(28,29)25(9-16(20)26)13-5-10(4-11(19)7-13)6-17(27)22-12-2-3-14-15(8-12)24-18(21)23-14/h2-5,7-8H,6,9H2,1H3,(H2,20,26)(H,22,27)(H3,21,23,24)
InChIKeyInChI1.03 YEZPHSBANAZNOO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 129009697