5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide

C19H15ClFN3O3S3 — CID 50772578

IUPAC5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C19H15ClFN3O3S3/c1-23-14-9-13(22-30(26,27)18-8-7-17(20)29-18)16(10-15(14)24(2)19(23)25)28-12-5-3-11(21)4-6-12/h3-10,22H,1-2H3
InChIKeyDWPHFJKLGCKBAN-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.68
Rot. Bonds5

About 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide

5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide (PubChem CID 50772578) has the molecular formula C19H15ClFN3O3S3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide
PubChem CID50772578
Molecular FormulaC19H15ClFN3O3S3
Molecular Weight484.00 g/mol
Exact Mass482.99
IUPAC Name5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C19H15ClFN3O3S3/c1-23-14-9-13(22-30(26,27)18-8-7-17(20)29-18)16(10-15(14)24(2)19(23)25)28-12-5-3-11(21)4-6-12/h3-10,22H,1-2H3
InChIKeyDWPHFJKLGCKBAN-UHFFFAOYSA-N
XLogP4.68
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide (CID 50772578) is 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccc(Cl)s3)cc21.
What is the InChIKey of 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is DWPHFJKLGCKBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S3/c1-23-14-9-13(22-30(26,27)18-8-7-17(20)29-18)16(10-15(14)24(2)19(23)25)28-12-5-3-11(21)4-6-12/h3-10,22H,1-2H3.
What are the key properties of 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 484.00 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 50772578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).