4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one

C23H29N3O4S — CID 58010533

IUPAC4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
SMILESCn1ccc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1=O
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)22-24-19-13-17(31(28,29)18-7-10-25(4)21(27)14-18)5-6-20(19)26(22)15-16-8-11-30-12-9-16/h5-7,10,13-14,16H,8-9,11-12,15H2,1-4H3
InChIKeyRQRZPJJMGGUNJB-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.29
Rot. Bonds4

About 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one

4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one (PubChem CID 58010533) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
PubChem CID58010533
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
SMILESCn1ccc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1=O
InChIInChI=1S/C23H29N3O4S/c1-23(2,3)22-24-19-13-17(31(28,29)18-7-10-25(4)21(27)14-18)5-6-20(19)26(22)15-16-8-11-30-12-9-16/h5-7,10,13-14,16H,8-9,11-12,15H2,1-4H3
InChIKeyRQRZPJJMGGUNJB-UHFFFAOYSA-N
XLogP3.29
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one?
The IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one (CID 58010533) is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one.
What is the SMILES notation for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one?
The canonical SMILES for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one is Cn1ccc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1=O.
What is the InChIKey of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one?
The InChIKey is RQRZPJJMGGUNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2,3)22-24-19-13-17(31(28,29)18-7-10-25(4)21(27)14-18)5-6-20(19)26(22)15-16-8-11-30-12-9-16/h5-7,10,13-14,16H,8-9,11-12,15H2,1-4H3.
What are the key properties of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one?
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one has a molecular weight of 443.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one is sourced from PubChem (CID 58010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).