methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate

C15H14BrNO4S — CID 91135602

IUPACmethyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(Br)c2ccccc2)ccc1C
InChIInChI=1S/C15H14BrNO4S/c1-11-8-9-13(10-14(11)15(18)21-2)22(19,20)17(16)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyDILOVUNNCSJBHN-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.29
Rot. Bonds4

About methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate

methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 91135602) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
PubChem CID91135602
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Namemethyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(Br)c2ccccc2)ccc1C
InChIInChI=1S/C15H14BrNO4S/c1-11-8-9-13(10-14(11)15(18)21-2)22(19,20)17(16)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyDILOVUNNCSJBHN-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
CID 91296881
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 8765368
methyl 5-[furan-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoate
CID 95970862
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[[(2R)-1-methoxy-1-oxo-2-pyridin-2-ylpropan-2-yl]-methylsulfamoyl]-2-methylbenzoate
CID 97257917
methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100570774
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate (CID 91135602) is methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)N(Br)c2ccccc2)ccc1C.
What is the InChIKey of methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate?
The InChIKey is DILOVUNNCSJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-11-8-9-13(10-14(11)15(18)21-2)22(19,20)17(16)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate?
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 384.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 91135602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).