3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid

C13H18BrNO4S2 — CID 115985555

IUPAC3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO4S2/c1-8(7-20-4)15(3)21(18,19)12-6-10(13(16)17)5-11(14)9(12)2/h5-6,8H,7H2,1-4H3,(H,16,17)
InChIKeyZWGDVDKGIDYZFS-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.83
Rot. Bonds6

About 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid

3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid (PubChem CID 115985555) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
PubChem CID115985555
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO4S2/c1-8(7-20-4)15(3)21(18,19)12-6-10(13(16)17)5-11(14)9(12)2/h5-6,8H,7H2,1-4H3,(H,16,17)
InChIKeyZWGDVDKGIDYZFS-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
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-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid (CID 115985555) is 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid is CSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is ZWGDVDKGIDYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-8(7-20-4)15(3)21(18,19)12-6-10(13(16)17)5-11(14)9(12)2/h5-6,8H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 396.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).