ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate

C19H22BrNO4S — CID 174992709

IUPACethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(C(C)c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO4S/c1-4-25-19(22)13-21(15(3)16-6-5-7-17(20)12-16)26(23,24)18-10-8-14(2)9-11-18/h5-12,15H,4,13H2,1-3H3
InChIKeyMGGLQJDCUMYPRQ-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.07
Rot. Bonds7

About ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate

ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 174992709) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID174992709
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Nameethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(C(C)c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO4S/c1-4-25-19(22)13-21(15(3)16-6-5-7-17(20)12-16)26(23,24)18-10-8-14(2)9-11-18/h5-12,15H,4,13H2,1-3H3
InChIKeyMGGLQJDCUMYPRQ-UHFFFAOYSA-N
XLogP4.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
CID 43871639
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
CID 51344103
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
ethyl 3-(3-bromophenyl)-3-(diethylamino)propanoate
CID 64542038
N-[1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 43871665
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-[1-(3-bromophenyl)ethyl]amino]acetate;hydrochloride
CID 120904084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate (CID 174992709) is ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate is CCOC(=O)CN(C(C)c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is MGGLQJDCUMYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-4-25-19(22)13-21(15(3)16-6-5-7-17(20)12-16)26(23,24)18-10-8-14(2)9-11-18/h5-12,15H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate?
ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 440.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 174992709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).