2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide

C14H16N2O4S — CID 106258909

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2C#CCO)C1=O
InChIInChI=1S/C14H16N2O4S/c1-16-9-8-12(14(16)18)15-21(19,20)13-7-3-2-5-11(13)6-4-10-17/h2-3,5,7,12,15,17H,8-10H2,1H3
InChIKeyGYFKRCXHUHSGBR-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.46
Rot. Bonds3

About 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106258909) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID106258909
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2C#CCO)C1=O
InChIInChI=1S/C14H16N2O4S/c1-16-9-8-12(14(16)18)15-21(19,20)13-7-3-2-5-11(13)6-4-10-17/h2-3,5,7,12,15,17H,8-10H2,1H3
InChIKeyGYFKRCXHUHSGBR-UHFFFAOYSA-N
XLogP-0.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide (CID 106258909) is 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccccc2C#CCO)C1=O.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is GYFKRCXHUHSGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16-9-8-12(14(16)18)15-21(19,20)13-7-3-2-5-11(13)6-4-10-17/h2-3,5,7,12,15,17H,8-10H2,1H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106258909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).