2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide

C14H17N3O3S — CID 63661457

IUPAC2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NC1CCC(=O)NC1
InChIInChI=1S/C14H17N3O3S/c15-9-3-5-11-4-1-2-6-13(11)21(19,20)17-12-7-8-14(18)16-10-12/h1-2,4,6,12,17H,7-10,15H2,(H,16,18)
InChIKeyPZZQXRSGDFKJQR-UHFFFAOYSA-N
MW307.38 g/mol
LogP-0.45
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide (PubChem CID 63661457) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide
PubChem CID63661457
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)NC1CCC(=O)NC1
InChIInChI=1S/C14H17N3O3S/c15-9-3-5-11-4-1-2-6-13(11)21(19,20)17-12-7-8-14(18)16-10-12/h1-2,4,6,12,17H,7-10,15H2,(H,16,18)
InChIKeyPZZQXRSGDFKJQR-UHFFFAOYSA-N
XLogP-0.45
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
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-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide (CID 63661457) is 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide is NCC#Cc1ccccc1S(=O)(=O)NC1CCC(=O)NC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
The InChIKey is PZZQXRSGDFKJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-9-3-5-11-4-1-2-6-13(11)21(19,20)17-12-7-8-14(18)16-10-12/h1-2,4,6,12,17H,7-10,15H2,(H,16,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide has a molecular weight of 307.38 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 63661457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).