ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate

C16H16BrNO4S — CID 2696978

IUPACethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H16BrNO4S/c1-3-22-16(19)13-6-4-5-7-15(13)18-23(20,21)12-8-9-14(17)11(2)10-12/h4-10,18H,3H2,1-2H3
InChIKeyORODJDGBFBPSEJ-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate

ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate (PubChem CID 2696978) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
PubChem CID2696978
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Nameethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H16BrNO4S/c1-3-22-16(19)13-6-4-5-7-15(13)18-23(20,21)12-8-9-14(17)11(2)10-12/h4-10,18H,3H2,1-2H3
InChIKeyORODJDGBFBPSEJ-UHFFFAOYSA-N
XLogP3.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate 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 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzoate
CID 26969690
3-[2-[(4-bromo-3-methylphenyl)sulfonylamino]phenoxy]propanamide
CID 55768562
ethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
CID 94109831
ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
CID 109010868
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
4-bromo-N-[2-(1-hydroxyethyl)phenyl]-3-methylbenzenesulfonamide
CID 60723660
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate
CID 2697001
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
4-bromo-N-[2-(difluoromethoxy)phenyl]-3-methylbenzenesulfonamide
CID 8504785
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate (CID 2696978) is ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate is CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate?
The InChIKey is ORODJDGBFBPSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-3-22-16(19)13-6-4-5-7-15(13)18-23(20,21)12-8-9-14(17)11(2)10-12/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate?
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate has a molecular weight of 398.28 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2696978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).