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

C14H18BrNO4S — CID 102569624

IUPACethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(=O)(=O)CC
InChIInChI=1S/C14H18BrNO4S/c1-3-20-13(17)14(16)11(12(14)21(18,19)4-2)9-5-7-10(15)8-6-9/h5-8,11-12H,3-4,16H2,1-2H3
InChIKeyUBVSEPKAEJCVEE-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.61
Rot. Bonds5

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

ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate (PubChem CID 102569624) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
PubChem CID102569624
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Nameethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(=O)(=O)CC
InChIInChI=1S/C14H18BrNO4S/c1-3-20-13(17)14(16)11(12(14)21(18,19)4-2)9-5-7-10(15)8-6-9/h5-8,11-12H,3-4,16H2,1-2H3
InChIKeyUBVSEPKAEJCVEE-UHFFFAOYSA-N
XLogP1.61
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
[(1S,2R,3R)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102569617
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate (CID 102569624) is ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(=O)(=O)CC.
What is the InChIKey of ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate?
The InChIKey is UBVSEPKAEJCVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-3-20-13(17)14(16)11(12(14)21(18,19)4-2)9-5-7-10(15)8-6-9/h5-8,11-12H,3-4,16H2,1-2H3.
What are the key properties of ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate?
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate has a molecular weight of 376.27 g/mol, XLogP of 1.61, 5 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-ethylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 102569624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).