5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide

C13H18N2O2S — CID 114201966

IUPAC5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
SMILESC#CC(NS(=O)(=O)c1cc(N)ccc1C)C(C)C
InChIInChI=1S/C13H18N2O2S/c1-5-12(9(2)3)15-18(16,17)13-8-11(14)7-6-10(13)4/h1,6-9,12,15H,14H2,2-4H3
InChIKeyBHGVXEKVEDDDJJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.51
Rot. Bonds4

About 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide

5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide (PubChem CID 114201966) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
PubChem CID114201966
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
SMILESC#CC(NS(=O)(=O)c1cc(N)ccc1C)C(C)C
InChIInChI=1S/C13H18N2O2S/c1-5-12(9(2)3)15-18(16,17)13-8-11(14)7-6-10(13)4/h1,6-9,12,15H,14H2,2-4H3
InChIKeyBHGVXEKVEDDDJJ-UHFFFAOYSA-N
XLogP1.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.51
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'}

Analyze 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)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

5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114414706
5-amino-N-(1-hydroxyethyl)-2-methylbenzenesulfonamide
CID 66751883
4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
CID 114201971
5-amino-2-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576401
5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzenesulfonamide
CID 107869104
N-(4-methylpent-1-yn-3-yl)-4-oxo-1H-pyridine-3-sulfonamide
CID 114202602
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
CID 79248112
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
5-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 61106723
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
5-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106181343
5-amino-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzenesulfonamide
CID 106387556

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide (CID 114201966) is 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide is C#CC(NS(=O)(=O)c1cc(N)ccc1C)C(C)C.
What is the InChIKey of 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
The InChIKey is BHGVXEKVEDDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-5-12(9(2)3)15-18(16,17)13-8-11(14)7-6-10(13)4/h1,6-9,12,15H,14H2,2-4H3.
What are the key properties of 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide is sourced from PubChem (CID 114201966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).