3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide

C31H26ClN3O4S — CID 22508672

IUPAC3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)cc2n1Cc1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C31H26ClN3O4S/c1-22-33-29-15-13-25(31(36)34-40(37,38)17-16-23-8-4-2-5-9-23)18-30(29)35(22)20-26-12-14-27(19-28(26)32)39-21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,34,36)/b17-16+
InChIKeyTVHXSNQKKQSRQH-WUKNDPDISA-N
MW572.09 g/mol
LogP6.36
Rot. Bonds9

About 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide

3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide (PubChem CID 22508672) has the molecular formula C31H26ClN3O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
PubChem CID22508672
Molecular FormulaC31H26ClN3O4S
Molecular Weight572.09 g/mol
Exact Mass571.13
IUPAC Name3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)cc2n1Cc1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C31H26ClN3O4S/c1-22-33-29-15-13-25(31(36)34-40(37,38)17-16-23-8-4-2-5-9-23)18-30(29)35(22)20-26-12-14-27(19-28(26)32)39-21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,34,36)/b17-16+
InChIKeyTVHXSNQKKQSRQH-WUKNDPDISA-N
XLogP6.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
CID 11306802
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388026
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388186
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
methyl 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22387793
(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide
CID 22058655
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide
CID 22388328
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide (CID 22508672) is 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)cc2n1Cc1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide?
The InChIKey is TVHXSNQKKQSRQH-WUKNDPDISA-N. The full InChI is InChI=1S/C31H26ClN3O4S/c1-22-33-29-15-13-25(31(36)34-40(37,38)17-16-23-8-4-2-5-9-23)18-30(29)35(22)20-26-12-14-27(19-28(26)32)39-21-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,34,36)/b17-16+.
What are the key properties of 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide?
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide has a molecular weight of 572.09 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 22508672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).