2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

C18H19N3O3S — CID 141175865

IUPAC2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(C)nc3c(C)c(C)c(C(N)=O)cc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-10-5-7-14(8-6-10)25(23,24)21-13(4)20-17-12(3)11(2)15(18(19)22)9-16(17)21/h5-9H,1-4H3,(H2,19,22)
InChIKeyPSHQJYGEKMKIKO-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.61
Rot. Bonds3

About 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (PubChem CID 141175865) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
PubChem CID141175865
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(C)nc3c(C)c(C)c(C(N)=O)cc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-10-5-7-14(8-6-10)25(23,24)21-13(4)20-17-12(3)11(2)15(18(19)22)9-16(17)21/h5-9H,1-4H3,(H2,19,22)
InChIKeyPSHQJYGEKMKIKO-UHFFFAOYSA-N
XLogP2.61
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5-trimethyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 174939258
7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 67220315
6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 67220440
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate
CID 152694121
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 166565528

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (CID 141175865) is 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is Cc1ccc(S(=O)(=O)n2c(C)nc3c(C)c(C)c(C(N)=O)cc32)cc1.
What is the InChIKey of 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The InChIKey is PSHQJYGEKMKIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10-5-7-14(8-6-10)25(23,24)21-13(4)20-17-12(3)11(2)15(18(19)22)9-16(17)21/h5-9H,1-4H3,(H2,19,22).
What are the key properties of 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 141175865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).