4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide

C12H15NO3S — CID 60824098

IUPAC4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C12H15NO3S/c1-2-9-13-17(15,16)12-7-5-11(6-8-12)4-3-10-14/h5-8,13-14H,2,9-10H2,1H3
InChIKeyWYNSHATVJQZZMX-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.72
Rot. Bonds4

About 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide

4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide (PubChem CID 60824098) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
PubChem CID60824098
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C12H15NO3S/c1-2-9-13-17(15,16)12-7-5-11(6-8-12)4-3-10-14/h5-8,13-14H,2,9-10H2,1H3
InChIKeyWYNSHATVJQZZMX-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 103464025
4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide
CID 155003751
4-(3-hydroxyprop-1-ynyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63303726
4-(3-hydroxyprop-1-ynyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 62104166
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844403
3-[3-ethyl-4-(propylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812000
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-(4-hydroxyphenyl)sulfanyl-N-propylbenzenesulfonamide
CID 61031097
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide (CID 60824098) is 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
The InChIKey is WYNSHATVJQZZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-9-13-17(15,16)12-7-5-11(6-8-12)4-3-10-14/h5-8,13-14H,2,9-10H2,1H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 0.72, 4 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)-N-propylbenzenesulfonamide is sourced from PubChem (CID 60824098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).