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

C11H14N2O5S2 — CID 60844580

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
SMILESNS(=O)(=O)CCNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C11H14N2O5S2/c12-19(15,16)9-7-13-20(17,18)11-6-2-1-4-10(11)5-3-8-14/h1-2,4,6,13-14H,7-9H2,(H2,12,15,16)
InChIKeyYIKPWJGMHHQTSF-UHFFFAOYSA-N
MW318.38 g/mol
LogP-1.40
Rot. Bonds5

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

2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide (PubChem CID 60844580) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
PubChem CID60844580
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
SMILESNS(=O)(=O)CCNS(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C11H14N2O5S2/c12-19(15,16)9-7-13-20(17,18)11-6-2-1-4-10(11)5-3-8-14/h1-2,4,6,13-14H,7-9H2,(H2,12,15,16)
InChIKeyYIKPWJGMHHQTSF-UHFFFAOYSA-N
XLogP-1.40
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)benzenesulfonamide
CID 60822753
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
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-propylacetamide
CID 60824642
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63963966
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
N-(4-fluorophenyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823376
5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784
N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61023978
2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83016568

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide (CID 60844580) is 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide is NS(=O)(=O)CCNS(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide?
The InChIKey is YIKPWJGMHHQTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c12-19(15,16)9-7-13-20(17,18)11-6-2-1-4-10(11)5-3-8-14/h1-2,4,6,13-14H,7-9H2,(H2,12,15,16).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide has a molecular weight of 318.38 g/mol, XLogP of -1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide is sourced from PubChem (CID 60844580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).