4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide

C15H23N5O2S — CID 46946689

IUPAC4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C15H23N5O2S/c1-2-3-4-5-10-20-12-14(18-19-20)11-17-23(21,22)15-8-6-13(16)7-9-15/h6-9,12,17H,2-5,10-11,16H2,1H3
InChIKeyGYYCCGSSAHZXFT-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.92
Rot. Bonds9

About 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide

4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 46946689) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID46946689
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C15H23N5O2S/c1-2-3-4-5-10-20-12-14(18-19-20)11-17-23(21,22)15-8-6-13(16)7-9-15/h6-9,12,17H,2-5,10-11,16H2,1H3
InChIKeyGYYCCGSSAHZXFT-UHFFFAOYSA-N
XLogP1.92
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide (CID 46946689) is 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide is CCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1.
What is the InChIKey of 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is GYYCCGSSAHZXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-2-3-4-5-10-20-12-14(18-19-20)11-17-23(21,22)15-8-6-13(16)7-9-15/h6-9,12,17H,2-5,10-11,16H2,1H3.
What are the key properties of 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide?
4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-hexyltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 46946689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).