methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate

C16H16BrNO4S — CID 2696840

IUPACmethyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)c(C)c2)c1
InChIInChI=1S/C16H16BrNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3
InChIKeyZNCAUNRVQUSALT-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.65
Rot. Bonds4

About methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate

methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 2696840) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
PubChem CID2696840
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)c(C)c2)c1
InChIInChI=1S/C16H16BrNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3
InChIKeyZNCAUNRVQUSALT-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
CID 1006764
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
methyl 4-methyl-3-(pyridin-3-ylsulfonylamino)benzoate
CID 25038996
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
methyl 4-[[5-[(4-methoxyphenyl)sulfamoyl]-2-methylphenyl]sulfamoyl]benzoate
CID 24510176
methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100718289
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
methyl 4-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]benzoate
CID 24510131

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate (CID 2696840) is methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)c(C)c2)c1.
What is the InChIKey of methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is ZNCAUNRVQUSALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 398.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 2696840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).