4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide

C16H23NO3S — CID 60823554

IUPAC4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(C#CCO)c(C)c1
InChIInChI=1S/C16H23NO3S/c1-5-7-14(3)17(4)21(19,20)16-10-9-15(8-6-11-18)13(2)12-16/h9-10,12,14,18H,5,7,11H2,1-4H3
InChIKeyCUVDCAPTJVSTFH-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.15
Rot. Bonds5

About 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide

4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 60823554) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID60823554
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(C#CCO)c(C)c1
InChIInChI=1S/C16H23NO3S/c1-5-7-14(3)17(4)21(19,20)16-10-9-15(8-6-11-18)13(2)12-16/h9-10,12,14,18H,5,7,11H2,1-4H3
InChIKeyCUVDCAPTJVSTFH-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-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)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
CID 61455678
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide
CID 60844950
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
4-cyano-N,3-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106833012
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide (CID 60823554) is 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1ccc(C#CCO)c(C)c1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is CUVDCAPTJVSTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-7-14(3)17(4)21(19,20)16-10-9-15(8-6-11-18)13(2)12-16/h9-10,12,14,18H,5,7,11H2,1-4H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60823554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).