4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide

C16H16ClN5O2S — CID 46947083

IUPAC4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cn(Cc3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C16H16ClN5O2S/c17-13-3-1-2-12(8-13)10-22-11-15(20-21-22)9-19-25(23,24)16-6-4-14(18)5-7-16/h1-8,11,19H,9-10,18H2
InChIKeyNXJSVSAQMWATLW-UHFFFAOYSA-N
MW377.86 g/mol
LogP2.04
Rot. Bonds6

About 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide

4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 46947083) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
PubChem CID46947083
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cn(Cc3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C16H16ClN5O2S/c17-13-3-1-2-12(8-13)10-22-11-15(20-21-22)9-19-25(23,24)16-6-4-14(18)5-7-16/h1-8,11,19H,9-10,18H2
InChIKeyNXJSVSAQMWATLW-UHFFFAOYSA-N
XLogP2.04
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide (CID 46947083) is 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2cn(Cc3cccc(Cl)c3)nn2)cc1.
What is the InChIKey of 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is NXJSVSAQMWATLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c17-13-3-1-2-12(8-13)10-22-11-15(20-21-22)9-19-25(23,24)16-6-4-14(18)5-7-16/h1-8,11,19H,9-10,18H2.
What are the key properties of 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 377.86 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 46947083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).