ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate

C18H19BrN2O5S — CID 1007981

IUPACethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O5S/c1-3-26-18(23)13-4-8-15(9-5-13)20-17(22)12(2)21-27(24,25)16-10-6-14(19)7-11-16/h4-12,21H,3H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyOZCVSWGSTVOYSZ-GFCCVEGCSA-N
MW455.33 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate

ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate (PubChem CID 1007981) has the molecular formula C18H19BrN2O5S and a molecular weight of 455.33 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
PubChem CID1007981
Molecular FormulaC18H19BrN2O5S
Molecular Weight455.33 g/mol
Exact Mass454.02
IUPAC Nameethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O5S/c1-3-26-18(23)13-4-8-15(9-5-13)20-17(22)12(2)21-27(24,25)16-10-6-14(19)7-11-16/h4-12,21H,3H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyOZCVSWGSTVOYSZ-GFCCVEGCSA-N
XLogP2.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate with MolForge

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Related Compounds

2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140
ethyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfamoyl]benzoate
CID 8800833
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 50740332
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-phenylpropanamide
CID 1296182
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 41373401
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 41330953
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068813
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
2-[(4-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 4312518
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
(2S)-N-(3-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]propanamide
CID 41330687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate (CID 1007981) is ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate?
The InChIKey is OZCVSWGSTVOYSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19BrN2O5S/c1-3-26-18(23)13-4-8-15(9-5-13)20-17(22)12(2)21-27(24,25)16-10-6-14(19)7-11-16/h4-12,21H,3H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate?
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate has a molecular weight of 455.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 1007981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).