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

C24H24FN3O3S2 — CID 50772646

IUPACN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H24FN3O3S2/c1-15(2)16-5-11-19(12-6-16)33(30,31)26-20-13-21-22(28(4)24(29)27(21)3)14-23(20)32-18-9-7-17(25)8-10-18/h5-15,26H,1-4H3
InChIKeyYBSKGFWZGQODQK-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.09
Rot. Bonds6

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

N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 50772646) has the molecular formula C24H24FN3O3S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID50772646
Molecular FormulaC24H24FN3O3S2
Molecular Weight485.61 g/mol
Exact Mass485.12
IUPAC NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H24FN3O3S2/c1-15(2)16-5-11-19(12-6-16)33(30,31)26-20-13-21-22(28(4)24(29)27(21)3)14-23(20)32-18-9-7-17(25)8-10-18/h5-15,26H,1-4H3
InChIKeyYBSKGFWZGQODQK-UHFFFAOYSA-N
XLogP5.09
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide (CID 50772646) is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is YBSKGFWZGQODQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S2/c1-15(2)16-5-11-19(12-6-16)33(30,31)26-20-13-21-22(28(4)24(29)27(21)3)14-23(20)32-18-9-7-17(25)8-10-18/h5-15,26H,1-4H3.
What are the key properties of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 50772646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).