1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid

C17H14ClNO6S — CID 102569567

IUPAC1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESNC1(C(=O)O)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO6S/c18-10-2-4-11(5-3-10)26(22,23)15-14(17(15,19)16(20)21)9-1-6-12-13(7-9)25-8-24-12/h1-7,14-15H,8,19H2,(H,20,21)
InChIKeyUROCBBKHSXUWCY-UHFFFAOYSA-N
MW395.82 g/mol
LogP1.79
Rot. Bonds4

About 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid

1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid (PubChem CID 102569567) has the molecular formula C17H14ClNO6S and a molecular weight of 395.82 g/mol. Its IUPAC name is 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
PubChem CID102569567
Molecular FormulaC17H14ClNO6S
Molecular Weight395.82 g/mol
Exact Mass395.02
IUPAC Name1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESNC1(C(=O)O)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO6S/c18-10-2-4-11(5-3-10)26(22,23)15-14(17(15,19)16(20)21)9-1-6-12-13(7-9)25-8-24-12/h1-7,14-15H,8,19H2,(H,20,21)
InChIKeyUROCBBKHSXUWCY-UHFFFAOYSA-N
XLogP1.79
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124746803
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
(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-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569528
1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid (CID 102569567) is 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid is NC1(C(=O)O)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is UROCBBKHSXUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6S/c18-10-2-4-11(5-3-10)26(22,23)15-14(17(15,19)16(20)21)9-1-6-12-13(7-9)25-8-24-12/h1-7,14-15H,8,19H2,(H,20,21).
What are the key properties of 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid?
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 395.82 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102569567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).