ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate

C20H24BrNO6S — CID 4639234

IUPACethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrNO6S/c1-4-28-20(23)11-12-22(29(24,25)17-8-6-16(21)7-9-17)14-15-5-10-18(26-2)19(13-15)27-3/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyOFJMZLYOLULZOH-UHFFFAOYSA-N
MW486.38 g/mol
LogP3.61
Rot. Bonds10

About ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate

ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate (PubChem CID 4639234) has the molecular formula C20H24BrNO6S and a molecular weight of 486.38 g/mol. Its IUPAC name is ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate
PubChem CID4639234
Molecular FormulaC20H24BrNO6S
Molecular Weight486.38 g/mol
Exact Mass485.05
IUPAC Nameethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrNO6S/c1-4-28-20(23)11-12-22(29(24,25)17-8-6-16(21)7-9-17)14-15-5-10-18(26-2)19(13-15)27-3/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyOFJMZLYOLULZOH-UHFFFAOYSA-N
XLogP3.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate 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

ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
ethyl 3-[(3,4,5-trimethoxyphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 5103999
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126062078
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 45372052
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate (CID 4639234) is ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate?
The InChIKey is OFJMZLYOLULZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO6S/c1-4-28-20(23)11-12-22(29(24,25)17-8-6-16(21)7-9-17)14-15-5-10-18(26-2)19(13-15)27-3/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate?
ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate has a molecular weight of 486.38 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 4639234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).