3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide

C14H18N4O3S — CID 91829405

IUPAC3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCCCn1ccnn1
InChIInChI=1S/C14H18N4O3S/c19-14(15-8-4-10-18-11-9-16-17-18)7-12-22(20,21)13-5-2-1-3-6-13/h1-3,5-6,9,11H,4,7-8,10,12H2,(H,15,19)
InChIKeyLFIOCAXIFYRFHB-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.65
Rot. Bonds8

About 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide

3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide (PubChem CID 91829405) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
PubChem CID91829405
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCCCn1ccnn1
InChIInChI=1S/C14H18N4O3S/c19-14(15-8-4-10-18-11-9-16-17-18)7-12-22(20,21)13-5-2-1-3-6-13/h1-3,5-6,9,11H,4,7-8,10,12H2,(H,15,19)
InChIKeyLFIOCAXIFYRFHB-UHFFFAOYSA-N
XLogP0.65
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
3-(benzenesulfonyl)-N-(3-pyridin-2-ylpropyl)propanamide
CID 91780050
N-(2-hydroxy-2-phenylethyl)-3-(triazol-1-yl)propanamide
CID 43501203
3-(benzenesulfonyl)-N-[3-(diethylamino)propyl]propanamide;hydrochloride
CID 90483046
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
N-[3-(ethylamino)propyl]-3-(triazol-1-yl)propanamide
CID 43601596
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 104682582
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 90483049
3-(benzenesulfonyl)-N-(3-hydroxypentyl)propanamide
CID 115703740
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide (CID 91829405) is 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCCCn1ccnn1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide?
The InChIKey is LFIOCAXIFYRFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-14(15-8-4-10-18-11-9-16-17-18)7-12-22(20,21)13-5-2-1-3-6-13/h1-3,5-6,9,11H,4,7-8,10,12H2,(H,15,19).
What are the key properties of 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide?
3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide has a molecular weight of 322.39 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide is sourced from PubChem (CID 91829405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).