ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate

C19H22BrNO4S — CID 118139434

IUPACethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO4S/c1-3-25-19(22)11-12-21(14-16-5-4-6-17(20)13-16)26(23,24)18-9-7-15(2)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyIKCVGRUDYBQRSU-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.90
Rot. Bonds8

About ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate

ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 118139434) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
PubChem CID118139434
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Nameethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22BrNO4S/c1-3-25-19(22)11-12-21(14-16-5-4-6-17(20)13-16)26(23,24)18-9-7-15(2)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyIKCVGRUDYBQRSU-UHFFFAOYSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]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

3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 160829148
ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate
CID 4639234
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[1-(3-bromophenyl)ethyl-(4-methylphenyl)sulfonylamino]acetate
CID 174992709
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
CID 3241642
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319337
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 5090813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate (CID 118139434) is ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IKCVGRUDYBQRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-3-25-19(22)11-12-21(14-16-5-4-6-17(20)13-16)26(23,24)18-9-7-15(2)8-10-18/h4-10,13H,3,11-12,14H2,1-2H3.
What are the key properties of ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate?
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 440.36 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 118139434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).