N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide

C21H17ClFN3O3S2 — CID 50772600

IUPACN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NS(=O)(=O)c3ccccc3F)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)23)19(12-18(17)26(2)21(25)27)30-14-9-7-13(22)8-10-14/h3-12,24H,1-2H3
InChIKeyLRBMFWIXLJURAI-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.62
Rot. Bonds5

About N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide

N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide (PubChem CID 50772600) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide
PubChem CID50772600
Molecular FormulaC21H17ClFN3O3S2
Molecular Weight477.97 g/mol
Exact Mass477.04
IUPAC NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NS(=O)(=O)c3ccccc3F)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)23)19(12-18(17)26(2)21(25)27)30-14-9-7-13(22)8-10-14/h3-12,24H,1-2H3
InChIKeyLRBMFWIXLJURAI-UHFFFAOYSA-N
XLogP4.62
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide (CID 50772600) is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NS(=O)(=O)c3ccccc3F)cc21.
What is the InChIKey of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide?
The InChIKey is LRBMFWIXLJURAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)23)19(12-18(17)26(2)21(25)27)30-14-9-7-13(22)8-10-14/h3-12,24H,1-2H3.
What are the key properties of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide?
N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide has a molecular weight of 477.97 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 50772600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).