3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid

C13H18N2O4S — CID 60829650

IUPAC3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H18N2O4S/c16-13(17)8-11-15(12-6-2-1-3-7-12)20(18,19)14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2,(H,16,17)
InChIKeyNWRUQABLQSUPDR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.31
Rot. Bonds6

About 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid

3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid (PubChem CID 60829650) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid
PubChem CID60829650
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H18N2O4S/c16-13(17)8-11-15(12-6-2-1-3-7-12)20(18,19)14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2,(H,16,17)
InChIKeyNWRUQABLQSUPDR-UHFFFAOYSA-N
XLogP1.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-N-phenylpiperidine-1-sulfonamide
CID 111462838
N-(3-iodoprop-2-ynyl)-N-phenylpiperidine-1-sulfonamide
CID 13295193
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
4-[2-methoxyethyl(pyrrolidin-1-ylsulfonyl)amino]benzoic acid
CID 154800853
2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid
CID 63118246
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
3-[cyclopropyl(piperidin-1-ylsulfonyl)amino]propanoic acid
CID 60830000
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
N-(2-aminophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-sulfonamide
CID 43550524
3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid
CID 89326526
3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
CID 60830003
N-(2-cyanoethyl)-4-methyl-N-phenylpiperidine-1-sulfonamide
CID 29032011

Frequently Asked Questions

What is the IUPAC name of 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid?
The IUPAC name of 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid (CID 60829650) is 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid is O=C(O)CCN(c1ccccc1)S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid?
The InChIKey is NWRUQABLQSUPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)8-11-15(12-6-2-1-3-7-12)20(18,19)14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2,(H,16,17).
What are the key properties of 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid?
3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-pyrrolidin-1-ylsulfonylanilino)propanoic acid is sourced from PubChem (CID 60829650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).