ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate

C12H15BrClNO4S — CID 61012131

IUPACethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-6-5-9(13)7-10(11)14/h5-7H,3-4,8H2,1-2H3
InChIKeyZXQXBCXSWKZUBN-UHFFFAOYSA-N
MW384.68 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate

ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate (PubChem CID 61012131) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
PubChem CID61012131
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Nameethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-6-5-9(13)7-10(11)14/h5-7H,3-4,8H2,1-2H3
InChIKeyZXQXBCXSWKZUBN-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate (CID 61012131) is ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate?
The InChIKey is ZXQXBCXSWKZUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-3-15(8-12(16)19-4-2)20(17,18)11-6-5-9(13)7-10(11)14/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate?
ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate has a molecular weight of 384.68 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 61012131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).