4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide

C27H31N3O2S — CID 1479134

IUPAC4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
SMILESCc1ccccc1Cn1cnc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c(C)cc21
InChIInChI=1S/C27H31N3O2S/c1-18-9-7-8-10-21(18)16-30-17-28-26-24(30)15-19(2)20(3)25(26)29-33(31,32)23-13-11-22(12-14-23)27(4,5)6/h7-15,17,29H,16H2,1-6H3
InChIKeyHJRPBGHDDSMEHY-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.11
Rot. Bonds5

About 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide

4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide (PubChem CID 1479134) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
PubChem CID1479134
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
SMILESCc1ccccc1Cn1cnc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c(C)cc21
InChIInChI=1S/C27H31N3O2S/c1-18-9-7-8-10-21(18)16-30-17-28-26-24(30)15-19(2)20(3)25(26)29-33(31,32)23-13-11-22(12-14-23)27(4,5)6/h7-15,17,29H,16H2,1-6H3
InChIKeyHJRPBGHDDSMEHY-UHFFFAOYSA-N
XLogP6.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
CID 1479116
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-4-fluorobenzenesulfonamide
CID 1476323
N-(5,6-dimethyl-1-propylbenzimidazol-4-yl)-4-methoxybenzenesulfonamide
CID 1476367
3,5-dichloro-N-[1-[(4-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
CID 1479149
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 1476366
4-fluoro-N-(1,5,6-trimethylbenzimidazol-4-yl)benzenesulfonamide
CID 1474186
2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
CID 3512894
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-methylbenzenesulfonamide
CID 19577913
N-(5,6-dimethyl-1-propan-2-ylbenzimidazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 1476318
N-(2-benzyl-5-methylpyrazol-3-yl)-4-tert-butylbenzenesulfonamide
CID 39854251
4-tert-butyl-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203594
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide (CID 1479134) is 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide is Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c(C)cc21.
What is the InChIKey of 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
The InChIKey is HJRPBGHDDSMEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18-9-7-8-10-21(18)16-30-17-28-26-24(30)15-19(2)20(3)25(26)29-33(31,32)23-13-11-22(12-14-23)27(4,5)6/h7-15,17,29H,16H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide has a molecular weight of 461.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 1479134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).