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

C19H16FN3O3S3 — CID 50772577

IUPACN-[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)c3cccs3)cc21
InChIInChI=1S/C19H16FN3O3S3/c1-22-15-10-14(21-29(25,26)18-4-3-9-27-18)17(11-16(15)23(2)19(22)24)28-13-7-5-12(20)6-8-13/h3-11,21H,1-2H3
InChIKeyZSRIEGIKVCQGCU-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.03
Rot. Bonds5

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

N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide (PubChem CID 50772577) has the molecular formula C19H16FN3O3S3 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide
PubChem CID50772577
Molecular FormulaC19H16FN3O3S3
Molecular Weight449.55 g/mol
Exact Mass449.03
IUPAC NameN-[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)c3cccs3)cc21
InChIInChI=1S/C19H16FN3O3S3/c1-22-15-10-14(21-29(25,26)18-4-3-9-27-18)17(11-16(15)23(2)19(22)24)28-13-7-5-12(20)6-8-13/h3-11,21H,1-2H3
InChIKeyZSRIEGIKVCQGCU-UHFFFAOYSA-N
XLogP4.03
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide (CID 50772577) is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for 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)c3cccs3)cc21.
What is the InChIKey of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is ZSRIEGIKVCQGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S3/c1-22-15-10-14(21-29(25,26)18-4-3-9-27-18)17(11-16(15)23(2)19(22)24)28-13-7-5-12(20)6-8-13/h3-11,21H,1-2H3.
What are the key properties of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide?
N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 449.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 50772577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).