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

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

Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 25556607
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-(2-ethylbutyl)amino]acetate
CID 40155523
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
CID 43406475
Ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
CID 51891956
Methyl 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetate
CID 52175459
Ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-propylamino]acetate
CID 54898724
Ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-ethylamino]acetate
CID 54900192
Ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate
CID 54900381
2-[(5-Bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
CID 54969348
Methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate
CID 54978870
Methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate
CID 54979640
Ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetate
CID 54983054

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).