2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide

C15H12F2N4O2S2 — CID 24602802

IUPAC2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H12F2N4O2S2/c1-21-9-18-19-15(21)24-13-5-3-2-4-12(13)20-25(22,23)14-7-6-10(16)8-11(14)17/h2-9,20H,1H3
InChIKeyXFKGTCAGXZAPML-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.05
Rot. Bonds5

About 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide

2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 24602802) has the molecular formula C15H12F2N4O2S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID24602802
Molecular FormulaC15H12F2N4O2S2
Molecular Weight382.42 g/mol
Exact Mass382.04
IUPAC Name2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H12F2N4O2S2/c1-21-9-18-19-15(21)24-13-5-3-2-4-12(13)20-25(22,23)14-7-6-10(16)8-11(14)17/h2-9,20H,1H3
InChIKeyXFKGTCAGXZAPML-UHFFFAOYSA-N
XLogP3.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (CID 24602802) is 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is XFKGTCAGXZAPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O2S2/c1-21-9-18-19-15(21)24-13-5-3-2-4-12(13)20-25(22,23)14-7-6-10(16)8-11(14)17/h2-9,20H,1H3.
What are the key properties of 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 382.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24602802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).