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

C21H17F2N3O3S2 — CID 50772750

IUPAC2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccccc3F)cc21
InChIInChI=1S/C21H17F2N3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)23)19(12-18(17)26(2)21(25)27)30-14-9-7-13(22)8-10-14/h3-12,24H,1-2H3
InChIKeyHSRNATAUDKELMF-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.11
Rot. Bonds5

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

2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772750) has the molecular formula C21H17F2N3O3S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772750
Molecular FormulaC21H17F2N3O3S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Name2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccccc3F)cc21
InChIInChI=1S/C21H17F2N3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)23)19(12-18(17)26(2)21(25)27)30-14-9-7-13(22)8-10-14/h3-12,24H,1-2H3
InChIKeyHSRNATAUDKELMF-UHFFFAOYSA-N
XLogP4.11
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772750) is 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccccc3F)cc21.
What is the InChIKey of 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is HSRNATAUDKELMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)23)19(12-18(17)26(2)21(25)27)30-14-9-7-13(22)8-10-14/h3-12,24H,1-2H3.
What are the key properties of 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).