2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C12H16N2O3S — CID 82092572

IUPAC2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESNCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H16N2O3S/c13-9-12(15)10-4-3-5-11(8-10)18(16,17)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2
InChIKeyIVCFDLHZMRPLJI-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.61
Rot. Bonds4

About 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 82092572) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID82092572
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESNCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C12H16N2O3S/c13-9-12(15)10-4-3-5-11(8-10)18(16,17)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2
InChIKeyIVCFDLHZMRPLJI-UHFFFAOYSA-N
XLogP0.61
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 18801888
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
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azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824462
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 82092572) is 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is NCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is IVCFDLHZMRPLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-9-12(15)10-4-3-5-11(8-10)18(16,17)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2.
What are the key properties of 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 268.34 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 82092572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).