2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide

C10H9Cl2FN4O3S — CID 103088811

IUPAC2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)n1
InChIInChI=1S/C10H9Cl2FN4O3S/c1-2-20-10-14-9(15-16-10)17-21(18,19)6-4-3-5(11)8(13)7(6)12/h3-4H,2H2,1H3,(H2,14,15,16,17)
InChIKeyLCSINVCIXQKYAA-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.45
Rot. Bonds5

About 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide

2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide (PubChem CID 103088811) has the molecular formula C10H9Cl2FN4O3S and a molecular weight of 355.18 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide
PubChem CID103088811
Molecular FormulaC10H9Cl2FN4O3S
Molecular Weight355.18 g/mol
Exact Mass353.98
IUPAC Name2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)n1
InChIInChI=1S/C10H9Cl2FN4O3S/c1-2-20-10-14-9(15-16-10)17-21(18,19)6-4-3-5(11)8(13)7(6)12/h3-4H,2H2,1H3,(H2,14,15,16,17)
InChIKeyLCSINVCIXQKYAA-UHFFFAOYSA-N
XLogP2.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide (CID 103088811) is 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide is CCOc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)n1.
What is the InChIKey of 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide?
The InChIKey is LCSINVCIXQKYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FN4O3S/c1-2-20-10-14-9(15-16-10)17-21(18,19)6-4-3-5(11)8(13)7(6)12/h3-4H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide?
2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide has a molecular weight of 355.18 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).