2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid

C16H21NO5S — CID 119218357

IUPAC2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)CCS(=O)(=O)C1CCCC1
InChIInChI=1S/C16H21NO5S/c18-15(9-10-23(21,22)13-6-2-3-7-13)17-14-8-4-1-5-12(14)11-16(19)20/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,17,18)(H,19,20)
InChIKeyKDQJTSYZVSBJOP-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.00
Rot. Bonds7

About 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid

2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid (PubChem CID 119218357) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid
PubChem CID119218357
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)CCS(=O)(=O)C1CCCC1
InChIInChI=1S/C16H21NO5S/c18-15(9-10-23(21,22)13-6-2-3-7-13)17-14-8-4-1-5-12(14)11-16(19)20/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,17,18)(H,19,20)
InChIKeyKDQJTSYZVSBJOP-UHFFFAOYSA-N
XLogP2.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentylsulfonyl-N-(2,6-diethylphenyl)propanamide
CID 86997629
N-[2-(aminomethyl)phenyl]-2-cyclohexylsulfonylacetamide
CID 64696815
2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
CID 113314460
N-(2-aminophenyl)-3-(oxan-4-ylsulfonyl)propanamide
CID 62996449
3-cyclopentylsulfonyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 55880683
3-cyclohexylsulfonyl-1-phenylpropan-1-one
CID 116694882
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
N-(2-amino-5-methoxyphenyl)-3-cyclopentylsulfonylpropanamide
CID 119421581
2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
CID 62536315
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
2-[2-[[2-(cyclopropylmethoxy)acetyl]amino]phenyl]acetic acid
CID 119218359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid (CID 119218357) is 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)CCS(=O)(=O)C1CCCC1.
What is the InChIKey of 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid?
The InChIKey is KDQJTSYZVSBJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c18-15(9-10-23(21,22)13-6-2-3-7-13)17-14-8-4-1-5-12(14)11-16(19)20/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid?
2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid has a molecular weight of 339.41 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid is sourced from PubChem (CID 119218357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).