4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide

C37H30Cl2N4O4S — CID 154603369

IUPAC4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C37H30Cl2N4O4S/c1-2-8-32(23-9-4-3-5-10-23)42-36(44)24-13-19-28(31(21-24)37(45)43-48(46,47)27-17-14-25(38)15-18-27)30-22-26(39)16-20-29(30)35-40-33-11-6-7-12-34(33)41-35/h3-7,9-22,32H,2,8H2,1H3,(H,40,41)(H,42,44)(H,43,45)/t32-/m1/s1
InChIKeyUOUQZCMHBROQLF-JGCGQSQUSA-N
MW697.64 g/mol
LogP8.59
Rot. Bonds10

About 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide

4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide (PubChem CID 154603369) has the molecular formula C37H30Cl2N4O4S and a molecular weight of 697.64 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
PubChem CID154603369
Molecular FormulaC37H30Cl2N4O4S
Molecular Weight697.64 g/mol
Exact Mass696.14
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C37H30Cl2N4O4S/c1-2-8-32(23-9-4-3-5-10-23)42-36(44)24-13-19-28(31(21-24)37(45)43-48(46,47)27-17-14-25(38)15-18-27)30-22-26(39)16-20-29(30)35-40-33-11-6-7-12-34(33)41-35/h3-7,9-22,32H,2,8H2,1H3,(H,40,41)(H,42,44)(H,43,45)/t32-/m1/s1
InChIKeyUOUQZCMHBROQLF-JGCGQSQUSA-N
XLogP8.59
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.64
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
CID 154996076
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
CID 154996061
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide (CID 154603369) is 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide is CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide?
The InChIKey is UOUQZCMHBROQLF-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H30Cl2N4O4S/c1-2-8-32(23-9-4-3-5-10-23)42-36(44)24-13-19-28(31(21-24)37(45)43-48(46,47)27-17-14-25(38)15-18-27)30-22-26(39)16-20-29(30)35-40-33-11-6-7-12-34(33)41-35/h3-7,9-22,32H,2,8H2,1H3,(H,40,41)(H,42,44)(H,43,45)/t32-/m1/s1.
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide?
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide has a molecular weight of 697.64 g/mol, XLogP of 8.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 154603369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).