ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate

C13H16BrNO4S — CID 102569589

IUPACethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(C)(=O)=O
InChIInChI=1S/C13H16BrNO4S/c1-3-19-12(16)13(15)10(11(13)20(2,17)18)8-4-6-9(14)7-5-8/h4-7,10-11H,3,15H2,1-2H3
InChIKeyZOUBLUUFFYHYFO-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.22
Rot. Bonds4

About ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate

ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate (PubChem CID 102569589) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
PubChem CID102569589
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Nameethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(C)(=O)=O
InChIInChI=1S/C13H16BrNO4S/c1-3-19-12(16)13(15)10(11(13)20(2,17)18)8-4-6-9(14)7-5-8/h4-7,10-11H,3,15H2,1-2H3
InChIKeyZOUBLUUFFYHYFO-UHFFFAOYSA-N
XLogP1.22
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate 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

ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
CID 102569606
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate (CID 102569589) is ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(C)(=O)=O.
What is the InChIKey of ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
The InChIKey is ZOUBLUUFFYHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-3-19-12(16)13(15)10(11(13)20(2,17)18)8-4-6-9(14)7-5-8/h4-7,10-11H,3,15H2,1-2H3.
What are the key properties of ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate?
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate has a molecular weight of 362.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 102569589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).