ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate

C18H17BrClNO4S — CID 102569729

IUPACethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClNO4S/c1-2-25-17(22)18(21)15(11-3-5-12(19)6-4-11)16(18)26(23,24)14-9-7-13(20)8-10-14/h3-10,15-16H,2,21H2,1H3
InChIKeyVKKSDQWJPJEYQS-UHFFFAOYSA-N
MW458.76 g/mol
LogP3.30
Rot. Bonds5

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

ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 102569729) has the molecular formula C18H17BrClNO4S and a molecular weight of 458.76 g/mol. Its IUPAC name is ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID102569729
Molecular FormulaC18H17BrClNO4S
Molecular Weight458.76 g/mol
Exact Mass456.98
IUPAC Nameethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClNO4S/c1-2-25-17(22)18(21)15(11-3-5-12(19)6-4-11)16(18)26(23,24)14-9-7-13(20)8-10-14/h3-10,15-16H,2,21H2,1H3
InChIKeyVKKSDQWJPJEYQS-UHFFFAOYSA-N
XLogP3.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate (CID 102569729) is ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(N)C(c2ccc(Br)cc2)C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is VKKSDQWJPJEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4S/c1-2-25-17(22)18(21)15(11-3-5-12(19)6-4-11)16(18)26(23,24)14-9-7-13(20)8-10-14/h3-10,15-16H,2,21H2,1H3.
What are the key properties of ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 458.76 g/mol, XLogP of 3.30, 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-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 102569729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).