ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate

C12H17BrClNO4S2 — CID 80578582

IUPACethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H17BrClNO4S2/c1-4-19-10(16)7-15(6-8(2)3)21(17,18)11-5-9(14)12(13)20-11/h5,8H,4,6-7H2,1-3H3
InChIKeyBFRGVONNUQXAFO-UHFFFAOYSA-N
MW418.76 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate

ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate (PubChem CID 80578582) has the molecular formula C12H17BrClNO4S2 and a molecular weight of 418.76 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate
PubChem CID80578582
Molecular FormulaC12H17BrClNO4S2
Molecular Weight418.76 g/mol
Exact Mass416.95
IUPAC Nameethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H17BrClNO4S2/c1-4-19-10(16)7-15(6-8(2)3)21(17,18)11-5-9(14)12(13)20-11/h5,8H,4,6-7H2,1-3H3
InChIKeyBFRGVONNUQXAFO-UHFFFAOYSA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate (CID 80578582) is ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate?
The InChIKey is BFRGVONNUQXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO4S2/c1-4-19-10(16)7-15(6-8(2)3)21(17,18)11-5-9(14)12(13)20-11/h5,8H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate?
ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate has a molecular weight of 418.76 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 80578582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).