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

C22H20FN3O4S2 — CID 50772598

IUPACN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-25-19-12-18(24-32(28,29)17-10-6-15(30-3)7-11-17)21(13-20(19)26(2)22(25)27)31-16-8-4-14(23)5-9-16/h4-13,24H,1-3H3
InChIKeyAWFGAMMWKIIFPD-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.98
Rot. Bonds6

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

N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide (PubChem CID 50772598) has the molecular formula C22H20FN3O4S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide
PubChem CID50772598
Molecular FormulaC22H20FN3O4S2
Molecular Weight473.55 g/mol
Exact Mass473.09
IUPAC NameN-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-25-19-12-18(24-32(28,29)17-10-6-15(30-3)7-11-17)21(13-20(19)26(2)22(25)27)31-16-8-4-14(23)5-9-16/h4-13,24H,1-3H3
InChIKeyAWFGAMMWKIIFPD-UHFFFAOYSA-N
XLogP3.98
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.98
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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide (CID 50772598) is N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide is COc1ccc(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-methoxybenzenesulfonamide?
The InChIKey is AWFGAMMWKIIFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S2/c1-25-19-12-18(24-32(28,29)17-10-6-15(30-3)7-11-17)21(13-20(19)26(2)22(25)27)31-16-8-4-14(23)5-9-16/h4-13,24H,1-3H3.
What are the key properties of N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide?
N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methoxybenzenesulfonamide has a molecular weight of 473.55 g/mol, XLogP of 3.98, 6 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 50772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).