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

C25H43N5O2S — CID 46946886

IUPAC4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C25H43N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-22-24(28-29-30)21-27-33(31,32)25-18-16-23(26)17-19-25/h16-19,22,27H,2-15,20-21,26H2,1H3
InChIKeyOHYUDFNNTWWDNA-UHFFFAOYSA-N
MW477.72 g/mol
LogP5.82
Rot. Bonds19

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

4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 46946886) has the molecular formula C25H43N5O2S and a molecular weight of 477.72 g/mol. Its IUPAC name is 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID46946886
Molecular FormulaC25H43N5O2S
Molecular Weight477.72 g/mol
Exact Mass477.31
IUPAC Name4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C25H43N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-22-24(28-29-30)21-27-33(31,32)25-18-16-23(26)17-19-25/h16-19,22,27H,2-15,20-21,26H2,1H3
InChIKeyOHYUDFNNTWWDNA-UHFFFAOYSA-N
XLogP5.82
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.82
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-hexadecyltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide (CID 46946886) is 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide is CCCCCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1.
What is the InChIKey of 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is OHYUDFNNTWWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-22-24(28-29-30)21-27-33(31,32)25-18-16-23(26)17-19-25/h16-19,22,27H,2-15,20-21,26H2,1H3.
What are the key properties of 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide?
4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 477.72 g/mol, XLogP of 5.82, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-hexadecyltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 46946886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).