1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

C13H17NO4S — CID 102570565

IUPAC1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2ccc(C)cc2)C1(N)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-3-19(17,18)11-10(13(11,14)12(15)16)9-6-4-8(2)5-7-9/h4-7,10-11H,3,14H2,1-2H3,(H,15,16)
InChIKeyQSYZRGCBUDMZIR-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.68
Rot. Bonds4

About 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 102570565) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID102570565
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2ccc(C)cc2)C1(N)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-3-19(17,18)11-10(13(11,14)12(15)16)9-6-4-8(2)5-7-9/h4-7,10-11H,3,14H2,1-2H3,(H,15,16)
InChIKeyQSYZRGCBUDMZIR-UHFFFAOYSA-N
XLogP0.68
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 102570565) is 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)C1C(c2ccc(C)cc2)C1(N)C(=O)O.
What is the InChIKey of 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is QSYZRGCBUDMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-19(17,18)11-10(13(11,14)12(15)16)9-6-4-8(2)5-7-9/h4-7,10-11H,3,14H2,1-2H3,(H,15,16).
What are the key properties of 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102570565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).