1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide

C18H19N3O3S — CID 175605457

IUPAC1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide
SMILESCc1cc2c(nc(C(N)=O)n2C)c(-c2cccc(S(C)(=O)=O)c2)c1C
InChIInChI=1S/C18H19N3O3S/c1-10-8-14-16(20-18(17(19)22)21(14)3)15(11(10)2)12-6-5-7-13(9-12)25(4,23)24/h5-9H,1-4H3,(H2,19,22)
InChIKeyBBYYHJPRMGKMFP-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.36
Rot. Bonds3

About 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide

1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide (PubChem CID 175605457) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide
PubChem CID175605457
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide
SMILESCc1cc2c(nc(C(N)=O)n2C)c(-c2cccc(S(C)(=O)=O)c2)c1C
InChIInChI=1S/C18H19N3O3S/c1-10-8-14-16(20-18(17(19)22)21(14)3)15(11(10)2)12-6-5-7-13(9-12)25(4,23)24/h5-9H,1-4H3,(H2,19,22)
InChIKeyBBYYHJPRMGKMFP-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide?
The IUPAC name of 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide (CID 175605457) is 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide.
What is the SMILES notation for 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide?
The canonical SMILES for 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide is Cc1cc2c(nc(C(N)=O)n2C)c(-c2cccc(S(C)(=O)=O)c2)c1C.
What is the InChIKey of 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide?
The InChIKey is BBYYHJPRMGKMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10-8-14-16(20-18(17(19)22)21(14)3)15(11(10)2)12-6-5-7-13(9-12)25(4,23)24/h5-9H,1-4H3,(H2,19,22).
What are the key properties of 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide?
1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethyl-4-(3-methylsulfonylphenyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 175605457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).