methyl 2-bromo-4-methyl-5-sulfamoylbenzoate

C9H10BrNO4S — CID 18937264

IUPACmethyl 2-bromo-4-methyl-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)c(C)cc1Br
InChIInChI=1S/C9H10BrNO4S/c1-5-3-7(10)6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3,(H2,11,13,14)
InChIKeyBFZNHKSQTZUPCS-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.19
Rot. Bonds2

About methyl 2-bromo-4-methyl-5-sulfamoylbenzoate

methyl 2-bromo-4-methyl-5-sulfamoylbenzoate (PubChem CID 18937264) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is methyl 2-bromo-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methyl-5-sulfamoylbenzoate
PubChem CID18937264
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Namemethyl 2-bromo-4-methyl-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)c(C)cc1Br
InChIInChI=1S/C9H10BrNO4S/c1-5-3-7(10)6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3,(H2,11,13,14)
InChIKeyBFZNHKSQTZUPCS-UHFFFAOYSA-N
XLogP1.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
CID 18937057
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
4-bromo-5-methoxy-2-methylbenzenesulfonamide
CID 154254262
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
CID 126507919

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-bromo-4-methyl-5-sulfamoylbenzoate (CID 18937264) is methyl 2-bromo-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-bromo-4-methyl-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)c(C)cc1Br.
What is the InChIKey of methyl 2-bromo-4-methyl-5-sulfamoylbenzoate?
The InChIKey is BFZNHKSQTZUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-5-3-7(10)6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3,(H2,11,13,14).
What are the key properties of methyl 2-bromo-4-methyl-5-sulfamoylbenzoate?
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate has a molecular weight of 308.15 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 18937264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).