N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide

C15H11ClF2N4O2S — CID 22771832

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H11ClF2N4O2S/c16-11-3-1-10(2-4-11)8-22-9-19-15(20-22)21-25(23,24)12-5-6-13(17)14(18)7-12/h1-7,9H,8H2,(H,20,21)
InChIKeyMMGRCUUHVFLHCE-UHFFFAOYSA-N
MW384.80 g/mol
LogP3.06
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 22771832) has the molecular formula C15H11ClF2N4O2S and a molecular weight of 384.80 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide
PubChem CID22771832
Molecular FormulaC15H11ClF2N4O2S
Molecular Weight384.80 g/mol
Exact Mass384.03
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H11ClF2N4O2S/c16-11-3-1-10(2-4-11)8-22-9-19-15(20-22)21-25(23,24)12-5-6-13(17)14(18)7-12/h1-7,9H,8H2,(H,20,21)
InChIKeyMMGRCUUHVFLHCE-UHFFFAOYSA-N
XLogP3.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide (CID 22771832) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is MMGRCUUHVFLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4O2S/c16-11-3-1-10(2-4-11)8-22-9-19-15(20-22)21-25(23,24)12-5-6-13(17)14(18)7-12/h1-7,9H,8H2,(H,20,21).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 384.80 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 22771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).