2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide

C14H19N3O3S — CID 83016568

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2ccccc2C#CCO)CC1
InChIInChI=1S/C14H19N3O3S/c1-16-8-10-17(11-9-16)15-21(19,20)14-7-3-2-5-13(14)6-4-12-18/h2-3,5,7,15,18H,8-12H2,1H3
InChIKeyJOWLZOHBFANFTQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.53
Rot. Bonds3

About 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 83016568) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID83016568
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2ccccc2C#CCO)CC1
InChIInChI=1S/C14H19N3O3S/c1-16-8-10-17(11-9-16)15-21(19,20)14-7-3-2-5-13(14)6-4-12-18/h2-3,5,7,15,18H,8-12H2,1H3
InChIKeyJOWLZOHBFANFTQ-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 83016568) is 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide is CN1CCN(NS(=O)(=O)c2ccccc2C#CCO)CC1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is JOWLZOHBFANFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16-8-10-17(11-9-16)15-21(19,20)14-7-3-2-5-13(14)6-4-12-18/h2-3,5,7,15,18H,8-12H2,1H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
2-(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 2-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 83016568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).