N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide

C17H18N2O2S — CID 135017768

IUPACN-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide
SMILESC#CCNc1cc(C)ccc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-11-18-16-12-14(2)9-10-17(16)22(20,21)19-13-15-7-5-4-6-8-15/h1,4-10,12,18-19H,11,13H2,2H3
InChIKeyDIWGWHBGYLEKMA-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.52
Rot. Bonds6

About N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide

N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide (PubChem CID 135017768) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide
PubChem CID135017768
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide
SMILESC#CCNc1cc(C)ccc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-11-18-16-12-14(2)9-10-17(16)22(20,21)19-13-15-7-5-4-6-8-15/h1,4-10,12,18-19H,11,13H2,2H3
InChIKeyDIWGWHBGYLEKMA-UHFFFAOYSA-N
XLogP2.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-(prop-2-ynylamino)benzenesulfonamide
CID 135018070
N-benzyl-2-methoxy-4-methylbenzenesulfonamide
CID 801458
N-benzyl-2-butoxy-4-methylbenzenesulfonamide
CID 16645128
N-benzyl-2-(ethylamino)benzenesulfonamide
CID 62148548
2-(ethylamino)-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 62146693
2-amino-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 61111569
N-benzyl-2-hydrazinylbenzenesulfonamide
CID 43454886
3-(benzylsulfamoyl)-N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 35623422
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
N-benzyl-2,4-dibromo-5-methylbenzenesulfonamide
CID 50876820
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide (CID 135017768) is N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide is C#CCNc1cc(C)ccc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide?
The InChIKey is DIWGWHBGYLEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-11-18-16-12-14(2)9-10-17(16)22(20,21)19-13-15-7-5-4-6-8-15/h1,4-10,12,18-19H,11,13H2,2H3.
What are the key properties of N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide?
N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-2-(prop-2-ynylamino)benzenesulfonamide is sourced from PubChem (CID 135017768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).