(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid

C19H15NO6S — CID 124748221

IUPAC(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C#N)C(=O)O)cc1
InChIInChI=1S/C19H15NO6S/c1-11-2-5-13(6-3-11)27(23,24)17-16(19(17,9-20)18(21)22)12-4-7-14-15(8-12)26-10-25-14/h2-8,16-17H,10H2,1H3,(H,21,22)/t16-,17+,19-/m0/s1
InChIKeyWKJWCXOPDUGGNZ-SCTDSRPQSA-N
MW385.40 g/mol
LogP2.26
Rot. Bonds4

About (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid

(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid (PubChem CID 124748221) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
PubChem CID124748221
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C#N)C(=O)O)cc1
InChIInChI=1S/C19H15NO6S/c1-11-2-5-13(6-3-11)27(23,24)17-16(19(17,9-20)18(21)22)12-4-7-14-15(8-12)26-10-25-14/h2-8,16-17H,10H2,1H3,(H,21,22)/t16-,17+,19-/m0/s1
InChIKeyWKJWCXOPDUGGNZ-SCTDSRPQSA-N
XLogP2.26
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-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,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569528
[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid (CID 124748221) is (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid is Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C#N)C(=O)O)cc1.
What is the InChIKey of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is WKJWCXOPDUGGNZ-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-11-2-5-13(6-3-11)27(23,24)17-16(19(17,9-20)18(21)22)12-4-7-14-15(8-12)26-10-25-14/h2-8,16-17H,10H2,1H3,(H,21,22)/t16-,17+,19-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124748221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).