ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate

C18H20BrNO4S — CID 39999220

IUPACethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrNO4S/c1-4-24-18(21)15-10-11-17(16(19)12-15)25(22,23)20(3)13(2)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeySARXDRSABWLVGJ-ZDUSSCGKSA-N
MW426.33 g/mol
LogP4.01
Rot. Bonds6

About ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate

ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate (PubChem CID 39999220) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
PubChem CID39999220
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Nameethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrNO4S/c1-4-24-18(21)15-10-11-17(16(19)12-15)25(22,23)20(3)13(2)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeySARXDRSABWLVGJ-ZDUSSCGKSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate
CID 39999151
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfonylamino]-5-phenylbenzoic acid
CID 166329792
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033
N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide
CID 43550366
4-bromo-3-(dimethylsulfamoyl)-N-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26698316
ethyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-3-bromobenzoate
CID 119987029
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
ethyl 4-[[2-[[acetyl(ethyl)amino]methyl]phenyl]sulfamoyl]-3-bromobenzoate
CID 39869856
ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 55565725
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate (CID 39999220) is ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccccc2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate?
The InChIKey is SARXDRSABWLVGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-4-24-18(21)15-10-11-17(16(19)12-15)25(22,23)20(3)13(2)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate?
ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate has a molecular weight of 426.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate is sourced from PubChem (CID 39999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).