2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide

C19H13ClFN3O2S2 — CID 10274519

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-c3ccc(Sc4ccc(F)c(Cl)c4)cc3)[nH]c2c1
InChIInChI=1S/C19H13ClFN3O2S2/c20-15-9-13(5-7-16(15)21)27-12-3-1-11(2-4-12)19-23-17-8-6-14(28(22,25)26)10-18(17)24-19/h1-10H,(H,23,24)(H2,22,25,26)
InChIKeyPKIQLNKKGMPCHK-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.82
Rot. Bonds4

About 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide

2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 10274519) has the molecular formula C19H13ClFN3O2S2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide
PubChem CID10274519
Molecular FormulaC19H13ClFN3O2S2
Molecular Weight433.92 g/mol
Exact Mass433.01
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-c3ccc(Sc4ccc(F)c(Cl)c4)cc3)[nH]c2c1
InChIInChI=1S/C19H13ClFN3O2S2/c20-15-9-13(5-7-16(15)21)27-12-3-1-11(2-4-12)19-23-17-8-6-14(28(22,25)26)10-18(17)24-19/h1-10H,(H,23,24)(H2,22,25,26)
InChIKeyPKIQLNKKGMPCHK-UHFFFAOYSA-N
XLogP4.82
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide (CID 10274519) is 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide is NS(=O)(=O)c1ccc2nc(-c3ccc(Sc4ccc(F)c(Cl)c4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is PKIQLNKKGMPCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2S2/c20-15-9-13(5-7-16(15)21)27-12-3-1-11(2-4-12)19-23-17-8-6-14(28(22,25)26)10-18(17)24-19/h1-10H,(H,23,24)(H2,22,25,26).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide?
2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 433.92 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfanylphenyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 10274519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).