3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide

C14H19N3O3S — CID 83015854

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C14H19N3O3S/c1-16-7-9-17(10-8-16)15-21(19,20)14-6-2-4-13(12-14)5-3-11-18/h2,4,6,12,15,18H,7-11H2,1H3
InChIKeyKPKVNXSXPNHUMR-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.53
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 83015854) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID83015854
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C14H19N3O3S/c1-16-7-9-17(10-8-16)15-21(19,20)14-6-2-4-13(12-14)5-3-11-18/h2,4,6,12,15,18H,7-11H2,1H3
InChIKeyKPKVNXSXPNHUMR-UHFFFAOYSA-N
XLogP-0.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83016568
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 54926250
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015386
3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 61422153
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 83015854) is 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide is CN1CCN(NS(=O)(=O)c2cccc(C#CCO)c2)CC1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is KPKVNXSXPNHUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16-7-9-17(10-8-16)15-21(19,20)14-6-2-4-13(12-14)5-3-11-18/h2,4,6,12,15,18H,7-11H2,1H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 83015854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).