(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

C12H14ClNO4S — CID 124747283

IUPAC(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(CN)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-2-4-8(13)5-3-7/h2-5,9-10H,6,14H2,1H3,(H,15,16)/t9-,10+,12-/m0/s1
InChIKeyRDFWXNYOFZFOBN-UMNHJUIQSA-N
MW303.77 g/mol
LogP0.88
Rot. Bonds4

About (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (PubChem CID 124747283) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
PubChem CID124747283
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(CN)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-2-4-8(13)5-3-7/h2-5,9-10H,6,14H2,1H3,(H,15,16)/t9-,10+,12-/m0/s1
InChIKeyRDFWXNYOFZFOBN-UMNHJUIQSA-N
XLogP0.88
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858562
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
2-(3-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570151
(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
(1R,2R,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857911
(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid (CID 124747283) is (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(CN)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
The InChIKey is RDFWXNYOFZFOBN-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-19(17,18)10-9(12(10,6-14)11(15)16)7-2-4-8(13)5-3-7/h2-5,9-10H,6,14H2,1H3,(H,15,16)/t9-,10+,12-/m0/s1.
What are the key properties of (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid has a molecular weight of 303.77 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124747283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).