3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide

C23H21Cl2N3O2S — CID 1479116

IUPAC3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
SMILESCc1ccccc1Cn1cnc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c(C)c(C)cc21
InChIInChI=1S/C23H21Cl2N3O2S/c1-14-6-4-5-7-17(14)12-28-13-26-23-21(28)8-15(2)16(3)22(23)27-31(29,30)20-10-18(24)9-19(25)11-20/h4-11,13,27H,12H2,1-3H3
InChIKeyRREDJCXGRWFIJL-UHFFFAOYSA-N
MW474.41 g/mol
LogP6.12
Rot. Bonds5

About 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide

3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide (PubChem CID 1479116) has the molecular formula C23H21Cl2N3O2S and a molecular weight of 474.41 g/mol. Its IUPAC name is 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
PubChem CID1479116
Molecular FormulaC23H21Cl2N3O2S
Molecular Weight474.41 g/mol
Exact Mass473.07
IUPAC Name3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
SMILESCc1ccccc1Cn1cnc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c(C)c(C)cc21
InChIInChI=1S/C23H21Cl2N3O2S/c1-14-6-4-5-7-17(14)12-28-13-26-23-21(28)8-15(2)16(3)22(23)27-31(29,30)20-10-18(24)9-19(25)11-20/h4-11,13,27H,12H2,1-3H3
InChIKeyRREDJCXGRWFIJL-UHFFFAOYSA-N
XLogP6.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide (CID 1479116) is 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide is Cc1ccccc1Cn1cnc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c(C)c(C)cc21.
What is the InChIKey of 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
The InChIKey is RREDJCXGRWFIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2S/c1-14-6-4-5-7-17(14)12-28-13-26-23-21(28)8-15(2)16(3)22(23)27-31(29,30)20-10-18(24)9-19(25)11-20/h4-11,13,27H,12H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide?
3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide has a molecular weight of 474.41 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 1479116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).