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

C21H35N5O2S — CID 46946885

IUPAC4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C21H35N5O2S/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-20(24-25-26)17-23-29(27,28)21-14-12-19(22)13-15-21/h12-15,18,23H,2-11,16-17,22H2,1H3
InChIKeyCGUWNZNLKVCIQL-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.26
Rot. Bonds15

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

4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 46946885) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID46946885
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC Name4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C21H35N5O2S/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-20(24-25-26)17-23-29(27,28)21-14-12-19(22)13-15-21/h12-15,18,23H,2-11,16-17,22H2,1H3
InChIKeyCGUWNZNLKVCIQL-UHFFFAOYSA-N
XLogP4.26
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.26
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-dodecyltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide (CID 46946885) is 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide is CCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1.
What is the InChIKey of 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is CGUWNZNLKVCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-20(24-25-26)17-23-29(27,28)21-14-12-19(22)13-15-21/h12-15,18,23H,2-11,16-17,22H2,1H3.
What are the key properties of 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide?
4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 421.61 g/mol, XLogP of 4.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-dodecyltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 46946885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).