methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate

C16H16BrNO5S — CID 55353268

IUPACmethyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2C(=O)OC)cc1
InChIInChI=1S/C16H16BrNO5S/c1-3-23-13-7-5-12(6-8-13)18-24(20,21)15-9-4-11(17)10-14(15)16(19)22-2/h4-10,18H,3H2,1-2H3
InChIKeyOIBNRCRFZCFENF-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.44
Rot. Bonds6

About methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate

methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate (PubChem CID 55353268) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
PubChem CID55353268
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Namemethyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2C(=O)OC)cc1
InChIInChI=1S/C16H16BrNO5S/c1-3-23-13-7-5-12(6-8-13)18-24(20,21)15-9-4-11(17)10-14(15)16(19)22-2/h4-10,18H,3H2,1-2H3
InChIKeyOIBNRCRFZCFENF-UHFFFAOYSA-N
XLogP3.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
CID 7510434
methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 55353218
methyl 5-bromo-2-[(2,6-diethylphenyl)sulfamoyl]benzoate
CID 112769236
methyl 5-bromo-2-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfamoyl]benzoate
CID 25334935
5-bromo-2-ethoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352919
4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide
CID 2840140
methyl 3-[(4-ethoxyphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16831992
methyl 5-bromo-2-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 51557833
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003
methyl 5-bromo-2-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 47026087
5-bromo-2-ethoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352839

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate (CID 55353268) is methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate is CCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate?
The InChIKey is OIBNRCRFZCFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-3-23-13-7-5-12(6-8-13)18-24(20,21)15-9-4-11(17)10-14(15)16(19)22-2/h4-10,18H,3H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate?
methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate has a molecular weight of 414.28 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55353268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).