[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate

C13H16N2O5S — CID 150469165

IUPAC[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate
SMILESCC(=O)C1CCCN1C(=O)NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N2O5S/c1-10(16)12-8-5-9-15(12)13(17)14-20-21(18,19)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,17)
InChIKeyHRKQTMLVLJGQFF-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.07
Rot. Bonds4

About [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate

[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate (PubChem CID 150469165) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate.

Molecular Properties

Compound Name[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate
PubChem CID150469165
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate
SMILESCC(=O)C1CCCN1C(=O)NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N2O5S/c1-10(16)12-8-5-9-15(12)13(17)14-20-21(18,19)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,17)
InChIKeyHRKQTMLVLJGQFF-UHFFFAOYSA-N
XLogP1.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate 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

benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
2-[2-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]phenyl]acetic acid
CID 22888721
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
(2R)-1-[(3-sulfamoylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923074
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
2-acetyl-N-methylpyrrolidine-1-carboxamide;2,2-dimethylpropane;ethane
CID 145483080
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
(2R)-1-[(2-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923027

Frequently Asked Questions

What is the IUPAC name of [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate?
The IUPAC name of [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate (CID 150469165) is [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate.
What is the SMILES notation for [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate?
The canonical SMILES for [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate is CC(=O)C1CCCN1C(=O)NOS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate?
The InChIKey is HRKQTMLVLJGQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(16)12-8-5-9-15(12)13(17)14-20-21(18,19)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,17).
What are the key properties of [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate?
[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate has a molecular weight of 312.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate is sourced from PubChem (CID 150469165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).