ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate

C13H18BrNO4S — CID 61012540

IUPACethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO4S/c1-4-15(9-13(16)19-5-2)20(17,18)12-8-11(14)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3
InChIKeyCXLCBTJGLBGJJM-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.33
Rot. Bonds6

About ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate

ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate (PubChem CID 61012540) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate
PubChem CID61012540
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Nameethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO4S/c1-4-15(9-13(16)19-5-2)20(17,18)12-8-11(14)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3
InChIKeyCXLCBTJGLBGJJM-UHFFFAOYSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
CID 61012131
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 54979246
5-bromo-2-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 63420895
ethyl 2-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]acetate
CID 61069107
2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817848
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61021456
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetate
CID 78902028
ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate (CID 61012540) is ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate?
The InChIKey is CXLCBTJGLBGJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-15(9-13(16)19-5-2)20(17,18)12-8-11(14)7-6-10(12)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate?
ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate has a molecular weight of 364.26 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 61012540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).