ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate

C23H21Br2NO4S — CID 4053596

IUPACethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21Br2NO4S/c1-2-30-23(27)19-7-3-17(4-8-19)15-26(16-18-5-9-20(24)10-6-18)31(28,29)22-13-11-21(25)12-14-22/h3-14H,2,15-16H2,1H3
InChIKeyQTNPIEBWXZEJML-UHFFFAOYSA-N
MW567.30 g/mol
LogP5.78
Rot. Bonds8

About ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate (PubChem CID 4053596) has the molecular formula C23H21Br2NO4S and a molecular weight of 567.30 g/mol. Its IUPAC name is ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
PubChem CID4053596
Molecular FormulaC23H21Br2NO4S
Molecular Weight567.30 g/mol
Exact Mass564.96
IUPAC Nameethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21Br2NO4S/c1-2-30-23(27)19-7-3-17(4-8-19)15-26(16-18-5-9-20(24)10-6-18)31(28,29)22-13-11-21(25)12-14-22/h3-14H,2,15-16H2,1H3
InChIKeyQTNPIEBWXZEJML-UHFFFAOYSA-N
XLogP5.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.30
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]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 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
CID 4053733
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 46371368
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N,N-diethylacetamide
CID 126091790
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 146061420
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate (CID 4053596) is ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is QTNPIEBWXZEJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Br2NO4S/c1-2-30-23(27)19-7-3-17(4-8-19)15-26(16-18-5-9-20(24)10-6-18)31(28,29)22-13-11-21(25)12-14-22/h3-14H,2,15-16H2,1H3.
What are the key properties of ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 567.30 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 4053596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).