2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one

C13H18N2O3S — CID 61369164

IUPAC2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S/c1-10(13(16)15-8-2-3-9-15)19(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyKPUWTJPTEHICNS-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.05
Rot. Bonds3

About 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one

2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 61369164) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID61369164
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S/c1-10(13(16)15-8-2-3-9-15)19(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyKPUWTJPTEHICNS-UHFFFAOYSA-N
XLogP1.05
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylpropan-1-one
CID 94149675
2-(2-amino-6-chlorophenyl)sulfonyl-1-piperidin-1-ylpropan-1-one
CID 81185324
2-[(3-amino-4-pyridinyl)sulfonyl]-1-pyrrolidin-1-ylpropan-1-one
CID 62113460
2-(2-amino-5-fluorophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81183690
(3S)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidine-3-carboxylic acid
CID 125147539
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
2-(4-aminophenyl)sulfonyl-N,N-dimethylpropanamide
CID 61368602
2-(4-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 61368489
2-(2-amino-5-methoxyphenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81201309
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
CID 43117031
2-(4-amino-3-chlorophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 81201911
2-(4-fluorophenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492871

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one (CID 61369164) is 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KPUWTJPTEHICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(13(16)15-8-2-3-9-15)19(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,14H2,1H3.
What are the key properties of 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one?
2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 282.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 61369164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).