4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide

C12H15ClN4O3S — CID 81448932

IUPAC4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide
SMILESCC(Cl)c1cn(CCOc2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C12H15ClN4O3S/c1-9(13)12-8-17(16-15-12)6-7-20-10-2-4-11(5-3-10)21(14,18)19/h2-5,8-9H,6-7H2,1H3,(H2,14,18,19)
InChIKeyIRCQUJYMZCWLOA-UHFFFAOYSA-N
MW330.80 g/mol
LogP1.30
Rot. Bonds6

About 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide

4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide (PubChem CID 81448932) has the molecular formula C12H15ClN4O3S and a molecular weight of 330.80 g/mol. Its IUPAC name is 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide
PubChem CID81448932
Molecular FormulaC12H15ClN4O3S
Molecular Weight330.80 g/mol
Exact Mass330.06
IUPAC Name4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide
SMILESCC(Cl)c1cn(CCOc2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C12H15ClN4O3S/c1-9(13)12-8-17(16-15-12)6-7-20-10-2-4-11(5-3-10)21(14,18)19/h2-5,8-9H,6-7H2,1H3,(H2,14,18,19)
InChIKeyIRCQUJYMZCWLOA-UHFFFAOYSA-N
XLogP1.30
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide (CID 81448932) is 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide is CC(Cl)c1cn(CCOc2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide?
The InChIKey is IRCQUJYMZCWLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3S/c1-9(13)12-8-17(16-15-12)6-7-20-10-2-4-11(5-3-10)21(14,18)19/h2-5,8-9H,6-7H2,1H3,(H2,14,18,19).
What are the key properties of 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide?
4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide has a molecular weight of 330.80 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-chloroethyl)triazol-1-yl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 81448932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).