3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

C27H28ClN3O3S2 — CID 18467579

IUPAC3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(SC(C)(C)C)cc4Cl)c3c2)cc1
InChIInChI=1S/C27H28ClN3O3S2/c1-17-6-11-22(12-7-17)36(33,34)30-26(32)19-9-13-24-25(14-19)31(18(2)29-24)16-20-8-10-21(15-23(20)28)35-27(3,4)5/h6-15H,16H2,1-5H3,(H,30,32)
InChIKeyPRVIVVOBOCTKFR-UHFFFAOYSA-N
MW542.13 g/mol
LogP6.36
Rot. Bonds6

About 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (PubChem CID 18467579) has the molecular formula C27H28ClN3O3S2 and a molecular weight of 542.13 g/mol. Its IUPAC name is 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
PubChem CID18467579
Molecular FormulaC27H28ClN3O3S2
Molecular Weight542.13 g/mol
Exact Mass541.13
IUPAC Name3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(SC(C)(C)C)cc4Cl)c3c2)cc1
InChIInChI=1S/C27H28ClN3O3S2/c1-17-6-11-22(12-7-17)36(33,34)30-26(32)19-9-13-24-25(14-19)31(18(2)29-24)16-20-8-10-21(15-23(20)28)35-27(3,4)5/h6-15H,16H2,1-5H3,(H,30,32)
InChIKeyPRVIVVOBOCTKFR-UHFFFAOYSA-N
XLogP6.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.13
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
CID 23717741
3-[(2-chlorophenyl)methyl]-2-methyl-N-quinolin-8-ylsulfonylbenzimidazole-5-carboxamide
CID 18315545
3-[[2-chloro-4-(methylamino)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485047
potassium;N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide;hydride
CID 173201492
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (CID 18467579) is 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(SC(C)(C)C)cc4Cl)c3c2)cc1.
What is the InChIKey of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The InChIKey is PRVIVVOBOCTKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S2/c1-17-6-11-22(12-7-17)36(33,34)30-26(32)19-9-13-24-25(14-19)31(18(2)29-24)16-20-8-10-21(15-23(20)28)35-27(3,4)5/h6-15H,16H2,1-5H3,(H,30,32).
What are the key properties of 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide has a molecular weight of 542.13 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18467579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).