3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate

C14H11BrNO4S- — CID 8822291

IUPAC3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H12BrNO4S/c1-9-5-6-10(14(17)18)7-13(9)21(19,20)16-12-4-2-3-11(15)8-12/h2-8,16H,1H3,(H,17,18)/p-1
InChIKeyLRYVJAWVDILLBS-UHFFFAOYSA-M
MW369.22 g/mol
LogP1.92
Rot. Bonds4

About 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate

3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 8822291) has the molecular formula C14H11BrNO4S- and a molecular weight of 369.22 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
PubChem CID8822291
Molecular FormulaC14H11BrNO4S-
Molecular Weight369.22 g/mol
Exact Mass367.96
IUPAC Name3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H12BrNO4S/c1-9-5-6-10(14(17)18)7-13(9)21(19,20)16-12-4-2-3-11(15)8-12/h2-8,16H,1H3,(H,17,18)/p-1
InChIKeyLRYVJAWVDILLBS-UHFFFAOYSA-M
XLogP1.92
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
CID 6957575
3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
CID 7720276
3-[(5-bromo-2-methylphenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24629318
[3-[(5-bromo-2-methylphenyl)sulfonylamino]phenyl]urea
CID 36511162
4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 6982972
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 8822569
3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
CID 8822853
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
N-(3-chlorophenyl)-5-(dimethylaminocarbamoyl)-2-methylbenzenesulfonamide
CID 9163777
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate (CID 8822291) is 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is LRYVJAWVDILLBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-5-6-10(14(17)18)7-13(9)21(19,20)16-12-4-2-3-11(15)8-12/h2-8,16H,1H3,(H,17,18)/p-1.
What are the key properties of 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate?
3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 369.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 8822291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).