4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide

C13H16N2O4S — CID 60863085

IUPAC4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
SMILESNC(=O)CCCNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C13H16N2O4S/c14-13(17)8-3-9-15-20(18,19)12-7-2-1-5-11(12)6-4-10-16/h1-2,5,7,15-16H,3,8-10H2,(H2,14,17)
InChIKeySIFDPUXHDLKKQG-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.43
Rot. Bonds6

About 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide

4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide (PubChem CID 60863085) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
PubChem CID60863085
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
SMILESNC(=O)CCCNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C13H16N2O4S/c14-13(17)8-3-9-15-20(18,19)12-7-2-1-5-11(12)6-4-10-16/h1-2,5,7,15-16H,3,8-10H2,(H2,14,17)
InChIKeySIFDPUXHDLKKQG-UHFFFAOYSA-N
XLogP-0.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753
2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
CID 60844580
4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-propylacetamide
CID 60824642
2-(3-hydroxyprop-1-ynyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461984
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 83115719
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63963966
N-(4-fluorophenyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823376

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide (CID 60863085) is 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide is NC(=O)CCCNS(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide?
The InChIKey is SIFDPUXHDLKKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-13(17)8-3-9-15-20(18,19)12-7-2-1-5-11(12)6-4-10-16/h1-2,5,7,15-16H,3,8-10H2,(H2,14,17).
What are the key properties of 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide?
4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide has a molecular weight of 296.35 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 60863085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).