3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid

C13H18BrNO4S — CID 81488453

IUPAC3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO4S/c1-5-15(8(2)3)20(18,19)12-7-10(13(16)17)6-11(14)9(12)4/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyMOTHUSPKNAHGEZ-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.87
Rot. Bonds5

About 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid

3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 81488453) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID81488453
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO4S/c1-5-15(8(2)3)20(18,19)12-7-10(13(16)17)6-11(14)9(12)4/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyMOTHUSPKNAHGEZ-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3-bromo-4-methyl-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 81479875
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid (CID 81488453) is 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid is CCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is MOTHUSPKNAHGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-5-15(8(2)3)20(18,19)12-7-10(13(16)17)6-11(14)9(12)4/h6-8H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81488453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).