3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide

C22H19F2N3O4S2 — CID 50772602

IUPAC3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19F2N3O4S2/c1-26-19-11-18(25-33(29,30)15-8-9-16(23)17(24)10-15)21(12-20(19)27(2)22(26)28)32-14-6-4-13(31-3)5-7-14/h4-12,25H,1-3H3
InChIKeyUWNIFSJZEYSWHX-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.12
Rot. Bonds6

About 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide

3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772602) has the molecular formula C22H19F2N3O4S2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772602
Molecular FormulaC22H19F2N3O4S2
Molecular Weight491.54 g/mol
Exact Mass491.08
IUPAC Name3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19F2N3O4S2/c1-26-19-11-18(25-33(29,30)15-8-9-16(23)17(24)10-15)21(12-20(19)27(2)22(26)28)32-14-6-4-13(31-3)5-7-14/h4-12,25H,1-3H3
InChIKeyUWNIFSJZEYSWHX-UHFFFAOYSA-N
XLogP4.12
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772602) is 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)c(F)c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is UWNIFSJZEYSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S2/c1-26-19-11-18(25-33(29,30)15-8-9-16(23)17(24)10-15)21(12-20(19)27(2)22(26)28)32-14-6-4-13(31-3)5-7-14/h4-12,25H,1-3H3.
What are the key properties of 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 491.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).