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

C25H26FN3O3S2 — CID 50772620

IUPACN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H26FN3O3S2/c1-16(2)13-17-5-11-20(12-6-17)34(31,32)27-21-14-22-23(29(4)25(30)28(22)3)15-24(21)33-19-9-7-18(26)8-10-19/h5-12,14-16,27H,13H2,1-4H3
InChIKeyKYXRLPLDBCBACX-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.17
Rot. Bonds7

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

N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 50772620) has the molecular formula C25H26FN3O3S2 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID50772620
Molecular FormulaC25H26FN3O3S2
Molecular Weight499.63 g/mol
Exact Mass499.14
IUPAC NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H26FN3O3S2/c1-16(2)13-17-5-11-20(12-6-17)34(31,32)27-21-14-22-23(29(4)25(30)28(22)3)15-24(21)33-19-9-7-18(26)8-10-19/h5-12,14-16,27H,13H2,1-4H3
InChIKeyKYXRLPLDBCBACX-UHFFFAOYSA-N
XLogP5.17
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.17
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-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide (CID 50772620) is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(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-(2-methylpropyl)benzenesulfonamide?
The InChIKey is KYXRLPLDBCBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S2/c1-16(2)13-17-5-11-20(12-6-17)34(31,32)27-21-14-22-23(29(4)25(30)28(22)3)15-24(21)33-19-9-7-18(26)8-10-19/h5-12,14-16,27H,13H2,1-4H3.
What are the key properties of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide?
N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 499.63 g/mol, XLogP of 5.17, 7 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-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 50772620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).