1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid

C15H19NO5S — CID 120531000

IUPAC1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(CC(=O)NC2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H19NO5S/c1-2-22(20,21)12-6-3-5-11(9-12)10-13(17)16-15(14(18)19)7-4-8-15/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeyCYPXAOKMFFLPSS-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.15
Rot. Bonds6

About 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120531000) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120531000
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(CC(=O)NC2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H19NO5S/c1-2-22(20,21)12-6-3-5-11(9-12)10-13(17)16-15(14(18)19)7-4-8-15/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeyCYPXAOKMFFLPSS-UHFFFAOYSA-N
XLogP1.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(3-hydroxyphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81163856
1-[[2-(3-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329516
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
1-[(2-naphthalen-2-ylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81164008
1-[[2-(4-ethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176767
1-[[2-(4-methylphenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43341572
1-[[2-(benzenesulfonamido)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81163965
1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 91834717
1-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 166235429
1-[(2-ethylsulfonylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163710
1-[(2-ethylsulfonylacetyl)amino]cyclobutane-1-carboxylic acid
CID 115910174
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 120531000) is 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid is CCS(=O)(=O)c1cccc(CC(=O)NC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is CYPXAOKMFFLPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-2-22(20,21)12-6-3-5-11(9-12)10-13(17)16-15(14(18)19)7-4-8-15/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-ethylsulfonylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120531000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).