methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

C18H19BrN2O5S — CID 2242857

IUPACmethyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O5S/c1-3-21(27(24,25)16-10-6-14(19)7-11-16)12-17(22)20-15-8-4-13(5-9-15)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyLOIRYJQTRZCEPM-UHFFFAOYSA-N
MW455.33 g/mol
LogP2.88
Rot. Bonds7

About methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (PubChem CID 2242857) has the molecular formula C18H19BrN2O5S and a molecular weight of 455.33 g/mol. Its IUPAC name is methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
PubChem CID2242857
Molecular FormulaC18H19BrN2O5S
Molecular Weight455.33 g/mol
Exact Mass454.02
IUPAC Namemethyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O5S/c1-3-21(27(24,25)16-10-6-14(19)7-11-16)12-17(22)20-15-8-4-13(5-9-15)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyLOIRYJQTRZCEPM-UHFFFAOYSA-N
XLogP2.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 2986721
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 2224277
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45372656
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587
2-[(4-acetylphenyl)sulfonyl-prop-2-enylamino]-N-(4-bromophenyl)acetamide
CID 17433895
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-ethylphenyl)acetamide
CID 45373180
N-(4-acetamidophenyl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 2546752
N-(3-bromophenyl)-2-[ethyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 3510493
ethyl 4-[[2-[ethyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]benzoate
CID 2217901
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (CID 2242857) is methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The InChIKey is LOIRYJQTRZCEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S/c1-3-21(27(24,25)16-10-6-14(19)7-11-16)12-17(22)20-15-8-4-13(5-9-15)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate has a molecular weight of 455.33 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2242857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).