ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate

C17H17BrClNO4S — CID 39999151

IUPACethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H17BrClNO4S/c1-3-24-17(21)13-6-9-16(15(18)10-13)25(22,23)20(2)11-12-4-7-14(19)8-5-12/h4-10H,3,11H2,1-2H3
InChIKeyMFPGOZFHPGBIIA-UHFFFAOYSA-N
MW446.75 g/mol
LogP4.10
Rot. Bonds6

About ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate

ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate (PubChem CID 39999151) has the molecular formula C17H17BrClNO4S and a molecular weight of 446.75 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate
PubChem CID39999151
Molecular FormulaC17H17BrClNO4S
Molecular Weight446.75 g/mol
Exact Mass444.98
IUPAC Nameethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H17BrClNO4S/c1-3-24-17(21)13-6-9-16(15(18)10-13)25(22,23)20(2)11-12-4-7-14(19)8-5-12/h4-10H,3,11H2,1-2H3
InChIKeyMFPGOZFHPGBIIA-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.75
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 39999220
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
2-amino-4-chloro-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61106855
ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
CID 4053733
4-amino-2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43256596
2-bromo-N-[(4-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 46567304
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
2,4-dibromo-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61216392
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
3-bromo-4-[methyl(thiophen-3-ylmethyl)sulfamoyl]benzoic acid
CID 43528174
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate (CID 39999151) is ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate?
The InChIKey is MFPGOZFHPGBIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO4S/c1-3-24-17(21)13-6-9-16(15(18)10-13)25(22,23)20(2)11-12-4-7-14(19)8-5-12/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate?
ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate has a molecular weight of 446.75 g/mol, XLogP of 4.10, 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-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate is sourced from PubChem (CID 39999151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).