4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide

C13H17NO3S — CID 60824265

IUPAC4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)C)ccc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-10(2)14-18(16,17)13-7-6-12(5-4-8-15)11(3)9-13/h6-7,9-10,14-15H,8H2,1-3H3
InChIKeyBFMCPHSOSXAFKA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.03
Rot. Bonds3

About 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide

4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 60824265) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID60824265
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)C)ccc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-10(2)14-18(16,17)13-7-6-12(5-4-8-15)11(3)9-13/h6-7,9-10,14-15H,8H2,1-3H3
InChIKeyBFMCPHSOSXAFKA-UHFFFAOYSA-N
XLogP1.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide 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

4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015386
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
CID 61455678
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60973951
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide (CID 60824265) is 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)C)ccc1C#CCO.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is BFMCPHSOSXAFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(2)14-18(16,17)13-7-6-12(5-4-8-15)11(3)9-13/h6-7,9-10,14-15H,8H2,1-3H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60824265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).