4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid

C13H18BrNO4S2 — CID 104656578

IUPAC4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCSCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO4S2/c1-9(6-7-20-3)15(2)21(18,19)12-8-10(13(16)17)4-5-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyNKKQNBXUKOUYFF-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.91
Rot. Bonds7

About 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid

4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 104656578) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID104656578
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCSCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H18BrNO4S2/c1-9(6-7-20-3)15(2)21(18,19)12-8-10(13(16)17)4-5-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyNKKQNBXUKOUYFF-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239022
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
4-bromo-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323860
4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid (CID 104656578) is 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid is CSCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is NKKQNBXUKOUYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-9(6-7-20-3)15(2)21(18,19)12-8-10(13(16)17)4-5-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid?
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 396.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104656578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).