(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid

C18H13NO6S — CID 124747866

IUPAC(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
SMILESN#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13NO6S/c19-9-18(17(20)21)15(11-6-7-13-14(8-11)25-10-24-13)16(18)26(22,23)12-4-2-1-3-5-12/h1-8,15-16H,10H2,(H,20,21)/t15-,16-,18+/m1/s1
InChIKeyVAPVFMKTNSXPFG-NUJGCVRESA-N
MW371.37 g/mol
LogP1.95
Rot. Bonds4

About (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid

(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid (PubChem CID 124747866) has the molecular formula C18H13NO6S and a molecular weight of 371.37 g/mol. Its IUPAC name is (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
PubChem CID124747866
Molecular FormulaC18H13NO6S
Molecular Weight371.37 g/mol
Exact Mass371.05
IUPAC Name(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
SMILESN#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13NO6S/c19-9-18(17(20)21)15(11-6-7-13-14(8-11)25-10-24-13)16(18)26(22,23)12-4-2-1-3-5-12/h1-8,15-16H,10H2,(H,20,21)/t15-,16-,18+/m1/s1
InChIKeyVAPVFMKTNSXPFG-NUJGCVRESA-N
XLogP1.95
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-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)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859100
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675578
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569528
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124858235
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid (CID 124747866) is (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid is N#C[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid?
The InChIKey is VAPVFMKTNSXPFG-NUJGCVRESA-N. The full InChI is InChI=1S/C18H13NO6S/c19-9-18(17(20)21)15(11-6-7-13-14(8-11)25-10-24-13)16(18)26(22,23)12-4-2-1-3-5-12/h1-8,15-16H,10H2,(H,20,21)/t15-,16-,18+/m1/s1.
What are the key properties of (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid?
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid is sourced from PubChem (CID 124747866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).