methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate

C15H13BrClNO4S — CID 55925238

IUPACmethyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H13BrClNO4S/c1-9-3-4-10(7-14(9)17)18-23(20,21)11-5-6-13(16)12(8-11)15(19)22-2/h3-8,18H,1-2H3
InChIKeyPNGUNHSYJPBTJR-UHFFFAOYSA-N
MW418.70 g/mol
LogP4.00
Rot. Bonds4

About methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate

methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate (PubChem CID 55925238) has the molecular formula C15H13BrClNO4S and a molecular weight of 418.70 g/mol. Its IUPAC name is methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
PubChem CID55925238
Molecular FormulaC15H13BrClNO4S
Molecular Weight418.70 g/mol
Exact Mass416.94
IUPAC Namemethyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H13BrClNO4S/c1-9-3-4-10(7-14(9)17)18-23(20,21)11-5-6-13(16)12(8-11)15(19)22-2/h3-8,18H,1-2H3
InChIKeyPNGUNHSYJPBTJR-UHFFFAOYSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.70
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
CID 55920968
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
5-[(4-bromo-3-methylphenyl)sulfonylamino]-2-chlorobenzamide
CID 35546879
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
methyl 2-bromo-5-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoate
CID 55923990
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
3-bromo-N-(3-bromo-4-methylphenyl)-4-chlorobenzenesulfonamide
CID 106606067
N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate (CID 55925238) is methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is PNGUNHSYJPBTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO4S/c1-9-3-4-10(7-14(9)17)18-23(20,21)11-5-6-13(16)12(8-11)15(19)22-2/h3-8,18H,1-2H3.
What are the key properties of methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate?
methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 418.70 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55925238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).