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

C14H21N5O2S — CID 46946688

IUPAC4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C14H21N5O2S/c1-2-3-4-9-19-11-13(17-18-19)10-16-22(20,21)14-7-5-12(15)6-8-14/h5-8,11,16H,2-4,9-10,15H2,1H3
InChIKeyAVIWATYRNULJAI-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.53
Rot. Bonds8

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

4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 46946688) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID46946688
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C14H21N5O2S/c1-2-3-4-9-19-11-13(17-18-19)10-16-22(20,21)14-7-5-12(15)6-8-14/h5-8,11,16H,2-4,9-10,15H2,1H3
InChIKeyAVIWATYRNULJAI-UHFFFAOYSA-N
XLogP1.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.53
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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Related Compounds

4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
CID 102512129
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
2-methyl-N-[(1-octyltriazol-4-yl)methyl]propan-2-amine
CID 66191679
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 3663787
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
4-heptyl-1-octyltriazole
CID 146568784

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide (CID 46946688) is 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide is CCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1.
What is the InChIKey of 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is AVIWATYRNULJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-2-3-4-9-19-11-13(17-18-19)10-16-22(20,21)14-7-5-12(15)6-8-14/h5-8,11,16H,2-4,9-10,15H2,1H3.
What are the key properties of 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide?
4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 323.42 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 46946688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).