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

C23H22FN3O3S2 — CID 50772645

IUPAC4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O3S2/c1-4-15-5-11-18(12-6-15)32(29,30)25-19-13-20-21(27(3)23(28)26(20)2)14-22(19)31-17-9-7-16(24)8-10-17/h5-14,25H,4H2,1-3H3
InChIKeyPJGLYRHESFGDME-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.53
Rot. Bonds6

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

4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772645) has the molecular formula C23H22FN3O3S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772645
Molecular FormulaC23H22FN3O3S2
Molecular Weight471.58 g/mol
Exact Mass471.11
IUPAC Name4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O3S2/c1-4-15-5-11-18(12-6-15)32(29,30)25-19-13-20-21(27(3)23(28)26(20)2)14-22(19)31-17-9-7-16(24)8-10-17/h5-14,25H,4H2,1-3H3
InChIKeyPJGLYRHESFGDME-UHFFFAOYSA-N
XLogP4.53
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772645) is 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is PJGLYRHESFGDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S2/c1-4-15-5-11-18(12-6-15)32(29,30)25-19-13-20-21(27(3)23(28)26(20)2)14-22(19)31-17-9-7-16(24)8-10-17/h5-14,25H,4H2,1-3H3.
What are the key properties of 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 471.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).