N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide

C13H17NO3S — CID 60822753

IUPACN-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-2-3-10-14-18(16,17)13-9-5-4-7-12(13)8-6-11-15/h4-5,7,9,14-15H,2-3,10-11H2,1H3
InChIKeyKXJQGAVSTBTODW-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.11
Rot. Bonds5

About N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide

N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 60822753) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID60822753
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C13H17NO3S/c1-2-3-10-14-18(16,17)13-9-5-4-7-12(13)8-6-11-15/h4-5,7,9,14-15H,2-3,10-11H2,1H3
InChIKeyKXJQGAVSTBTODW-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863085
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-propylacetamide
CID 60824642
2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
CID 60844580
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
2-(3-hydroxyprop-1-ynyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461984
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
N-hexan-3-yl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 62094388
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63963966
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 60822753) is N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is KXJQGAVSTBTODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-3-10-14-18(16,17)13-9-5-4-7-12(13)8-6-11-15/h4-5,7,9,14-15H,2-3,10-11H2,1H3.
What are the key properties of N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60822753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).