cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid

C16H21NO5S — CID 136583590

IUPACcis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO5S/c1-2-23(21,22)12-8-6-11(7-9-12)10-15(18)17-14-5-3-4-13(14)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyLKGLJZSLAVKSBA-UONOGXRCSA-N
MW339.41 g/mol
LogP1.39
Rot. Bonds6

About cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 136583590) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID136583590
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namecis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO5S/c1-2-23(21,22)12-8-6-11(7-9-12)10-15(18)17-14-5-3-4-13(14)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1
InChIKeyLKGLJZSLAVKSBA-UONOGXRCSA-N
XLogP1.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229254
trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 97161392
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
CID 119166185
2-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 64813919
2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532973
trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 95363924
2-[[2-(2-chlorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 64812051
2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 81322034
2-[3-(4-phenylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 126584625
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 63042415
4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120524617

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid (CID 136583590) is cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid is CCS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is LKGLJZSLAVKSBA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-23(21,22)12-8-6-11(7-9-12)10-15(18)17-14-5-3-4-13(14)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 136583590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).