3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide

C15H14N2O2S — CID 61112716

IUPAC3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(C)cc(N)c2)c1
InChIInChI=1S/C15H14N2O2S/c1-3-12-5-4-6-14(9-12)17-20(18,19)15-8-11(2)7-13(16)10-15/h1,4-10,17H,16H2,2H3
InChIKeyUEODDBSEYQEYAT-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.36
Rot. Bonds3

About 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide

3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide (PubChem CID 61112716) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
PubChem CID61112716
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(C)cc(N)c2)c1
InChIInChI=1S/C15H14N2O2S/c1-3-12-5-4-6-14(9-12)17-20(18,19)15-8-11(2)7-13(16)10-15/h1,4-10,17H,16H2,2H3
InChIKeyUEODDBSEYQEYAT-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111579
4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
CID 82844472
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
3-amino-5-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 43255782
3-amino-N-(4-bromo-3-fluorophenyl)-5-methylbenzenesulfonamide
CID 65437830
3-amino-5-methyl-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 43256286
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947305
4-amino-N-(3-cyanophenyl)-2,6-dimethylbenzenesulfonamide
CID 79556049
2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61113465

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide (CID 61112716) is 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cc(C)cc(N)c2)c1.
What is the InChIKey of 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide?
The InChIKey is UEODDBSEYQEYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-12-5-4-6-14(9-12)17-20(18,19)15-8-11(2)7-13(16)10-15/h1,4-10,17H,16H2,2H3.
What are the key properties of 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide?
3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide has a molecular weight of 286.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 61112716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).