2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide

C23H20Cl3N3O3S — CID 3512894

IUPAC2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
SMILESCOc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)c(C)c(C)cc32)c1
InChIInChI=1S/C23H20Cl3N3O3S/c1-13-7-20-23(27-12-29(20)11-15-5-4-6-16(8-15)32-3)22(14(13)2)28-33(30,31)21-10-18(25)17(24)9-19(21)26/h4-10,12,28H,11H2,1-3H3
InChIKeyLQZDORKFWFFASB-UHFFFAOYSA-N
MW524.86 g/mol
LogP6.47
Rot. Bonds6

About 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide

2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide (PubChem CID 3512894) has the molecular formula C23H20Cl3N3O3S and a molecular weight of 524.86 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
PubChem CID3512894
Molecular FormulaC23H20Cl3N3O3S
Molecular Weight524.86 g/mol
Exact Mass523.03
IUPAC Name2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
SMILESCOc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)c(C)c(C)cc32)c1
InChIInChI=1S/C23H20Cl3N3O3S/c1-13-7-20-23(27-12-29(20)11-15-5-4-6-16(8-15)32-3)22(14(13)2)28-33(30,31)21-10-18(25)17(24)9-19(21)26/h4-10,12,28H,11H2,1-3H3
InChIKeyLQZDORKFWFFASB-UHFFFAOYSA-N
XLogP6.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[1-[(4-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide
CID 1479149
2,4,5-trichloro-N-(1,5,6-trimethylbenzimidazol-4-yl)benzenesulfonamide
CID 1474191
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 1476366
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-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
CID 1479116
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206352
4-tert-butyl-N-[5,6-dimethyl-1-[(2-methylphenyl)methyl]benzimidazol-4-yl]benzenesulfonamide
CID 1479134
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-8-sulfonamide
CID 22206350
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22206332
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]-2-methylpropanamide
CID 59172184

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide (CID 3512894) is 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide is COc1cccc(Cn2cnc3c(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)c(C)c(C)cc32)c1.
What is the InChIKey of 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide?
The InChIKey is LQZDORKFWFFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O3S/c1-13-7-20-23(27-12-29(20)11-15-5-4-6-16(8-15)32-3)22(14(13)2)28-33(30,31)21-10-18(25)17(24)9-19(21)26/h4-10,12,28H,11H2,1-3H3.
What are the key properties of 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide?
2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide has a molecular weight of 524.86 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[1-[(3-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 3512894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).