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

C22H17FN4O3S2 — CID 50772597

IUPAC3-cyano-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)c3cccc(C#N)c3)cc21
InChIInChI=1S/C22H17FN4O3S2/c1-26-19-11-18(25-32(29,30)17-5-3-4-14(10-17)13-24)21(12-20(19)27(2)22(26)28)31-16-8-6-15(23)7-9-16/h3-12,25H,1-2H3
InChIKeyUCMYRVMNQQHIGT-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.84
Rot. Bonds5

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

3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772597) has the molecular formula C22H17FN4O3S2 and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772597
Molecular FormulaC22H17FN4O3S2
Molecular Weight468.54 g/mol
Exact Mass468.07
IUPAC Name3-cyano-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)c3cccc(C#N)c3)cc21
InChIInChI=1S/C22H17FN4O3S2/c1-26-19-11-18(25-32(29,30)17-5-3-4-14(10-17)13-24)21(12-20(19)27(2)22(26)28)31-16-8-6-15(23)7-9-16/h3-12,25H,1-2H3
InChIKeyUCMYRVMNQQHIGT-UHFFFAOYSA-N
XLogP3.84
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772597) is 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-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)c3cccc(C#N)c3)cc21.
What is the InChIKey of 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is UCMYRVMNQQHIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S2/c1-26-19-11-18(25-32(29,30)17-5-3-4-14(10-17)13-24)21(12-20(19)27(2)22(26)28)31-16-8-6-15(23)7-9-16/h3-12,25H,1-2H3.
What are the key properties of 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 468.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).