ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C20H21NO6S — CID 102569519

IUPACethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-3-25-19(22)20(21)17(13-6-9-15-16(10-13)27-11-26-15)18(20)28(23,24)14-7-4-12(2)5-8-14/h4-10,17-18H,3,11,21H2,1-2H3
InChIKeyPEZCAYNSIYIIAH-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.92
Rot. Bonds5

About ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 102569519) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID102569519
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-3-25-19(22)20(21)17(13-6-9-15-16(10-13)27-11-26-15)18(20)28(23,24)14-7-4-12(2)5-8-14/h4-10,17-18H,3,11,21H2,1-2H3
InChIKeyPEZCAYNSIYIIAH-UHFFFAOYSA-N
XLogP1.92
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
[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-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102569466
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
1-(aminomethyl)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 102569487
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 102569519) is ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(N)C(c2ccc3c(c2)OCO3)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is PEZCAYNSIYIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-25-19(22)20(21)17(13-6-9-15-16(10-13)27-11-26-15)18(20)28(23,24)14-7-4-12(2)5-8-14/h4-10,17-18H,3,11,21H2,1-2H3.
What are the key properties of ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 102569519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).