3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide

C12H21N3O2S — CID 106030719

IUPAC3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCc1cccnc1
InChIInChI=1S/C12H21N3O2S/c1-2-6-13-8-4-9-18(16,17)15-11-12-5-3-7-14-10-12/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3
InChIKeyQBQFOVIJTVXFLO-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.89
Rot. Bonds9

About 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide

3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide (PubChem CID 106030719) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
PubChem CID106030719
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCc1cccnc1
InChIInChI=1S/C12H21N3O2S/c1-2-6-13-8-4-9-18(16,17)15-11-12-5-3-7-14-10-12/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3
InChIKeyQBQFOVIJTVXFLO-UHFFFAOYSA-N
XLogP0.89
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 54973657
5-(propylaminomethyl)-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 106030764
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
N-(4-pyridin-3-ylbutyl)propane-1-sulfonamide
CID 110661317
N-(pyridin-3-ylmethyl)octan-1-amine;hydrochloride
CID 17331176
3-methylsulfonyl-N-(2-pyridin-3-ylethyl)propan-1-amine
CID 63190850
3-[[3-(sulfamoylamino)propylamino]methyl]pyridine
CID 114959317
N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-3-sulfonamide
CID 43605828
2-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)ethanamine
CID 106513112
N-[(4-methoxyphenyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106058733
N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
CID 106055514
2,5-dimethyl-N-[2-(pyridin-3-ylmethylsulfamoyl)ethyl]benzenesulfonamide
CID 110345197

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide (CID 106030719) is 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NCc1cccnc1.
What is the InChIKey of 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide?
The InChIKey is QBQFOVIJTVXFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-6-13-8-4-9-18(16,17)15-11-12-5-3-7-14-10-12/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3.
What are the key properties of 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide?
3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide has a molecular weight of 271.39 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 106030719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).