4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide

C11H12ClFN4O2S — CID 47064985

IUPAC4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFN4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-4-3-8(12)5-9(10)13/h3-5,7,15H,2,6H2,1H3
InChIKeyMIUQYJBPSVLAOF-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.57
Rot. Bonds5

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

4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 47064985) has the molecular formula C11H12ClFN4O2S and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID47064985
Molecular FormulaC11H12ClFN4O2S
Molecular Weight318.76 g/mol
Exact Mass318.04
IUPAC Name4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFN4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-4-3-8(12)5-9(10)13/h3-5,7,15H,2,6H2,1H3
InChIKeyMIUQYJBPSVLAOF-UHFFFAOYSA-N
XLogP1.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide (CID 47064985) is 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is MIUQYJBPSVLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-4-3-8(12)5-9(10)13/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide?
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide has a molecular weight of 318.76 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 47064985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).