4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C15H11Cl2FN4O2S — CID 4769358

IUPAC4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl2FN4O2S/c16-11-2-5-13(6-3-11)25(23,24)21-15-19-9-22(20-15)8-10-1-4-12(18)7-14(10)17/h1-7,9H,8H2,(H,20,21)
InChIKeyJUQRQXHHDRSRIW-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.57
Rot. Bonds5

About 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 4769358) has the molecular formula C15H11Cl2FN4O2S and a molecular weight of 401.25 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID4769358
Molecular FormulaC15H11Cl2FN4O2S
Molecular Weight401.25 g/mol
Exact Mass400.00
IUPAC Name4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl2FN4O2S/c16-11-2-5-13(6-3-11)25(23,24)21-15-19-9-22(20-15)8-10-1-4-12(18)7-14(10)17/h1-7,9H,8H2,(H,20,21)
InChIKeyJUQRQXHHDRSRIW-UHFFFAOYSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 4769358) is 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is JUQRQXHHDRSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4O2S/c16-11-2-5-13(6-3-11)25(23,24)21-15-19-9-22(20-15)8-10-1-4-12(18)7-14(10)17/h1-7,9H,8H2,(H,20,21).
What are the key properties of 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 401.25 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 4769358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).