3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide

C11H12ClFN4O2S — CID 47203412

IUPAC3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCn1cncn1)c1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFN4O2S/c12-9-3-1-4-10(11(9)13)20(18,19)16-5-2-6-17-8-14-7-15-17/h1,3-4,7-8,16H,2,5-6H2
InChIKeyMUDNXYFYDBAXCZ-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.44
Rot. Bonds6

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

3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide (PubChem CID 47203412) has the molecular formula C11H12ClFN4O2S and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
PubChem CID47203412
Molecular FormulaC11H12ClFN4O2S
Molecular Weight318.76 g/mol
Exact Mass318.04
IUPAC Name3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCn1cncn1)c1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFN4O2S/c12-9-3-1-4-10(11(9)13)20(18,19)16-5-2-6-17-8-14-7-15-17/h1,3-4,7-8,16H,2,5-6H2
InChIKeyMUDNXYFYDBAXCZ-UHFFFAOYSA-N
XLogP1.44
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499841
2-chloro-4-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 71917723
1-(3-Chlorophenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 84597634
N-[1-(1,2,4-triazol-2-yl)-2,2,2-trichloroethyl]-4-chlorobenzenesulfonamide
CID 129740497
2-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 25041015
2,3,4-trifluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 45817087
3-chloro-4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 45817089
2-chloro-4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 45817092
1-(3-Chloro-4-fluorophenyl)sulfonyl-4-(1,2,4-triazol-1-yl)piperidine
CID 52813380
4-chloro-2-fluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 53509758
2,3-difluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 53599317
2-chloro-5-fluoro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 53602566

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide (CID 47203412) is 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCn1cncn1)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is MUDNXYFYDBAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2S/c12-9-3-1-4-10(11(9)13)20(18,19)16-5-2-6-17-8-14-7-15-17/h1,3-4,7-8,16H,2,5-6H2.
What are the key properties of 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 318.76 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 47203412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).