4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid

C11H14BrNO5S2 — CID 104656137

IUPAC4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(C(=O)O)ccc1Br)S(C)=O
InChIInChI=1S/C11H14BrNO5S2/c1-7(19(2)16)6-13-20(17,18)10-5-8(11(14)15)3-4-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyKKLZRCXVCSMQGE-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.19
Rot. Bonds6

About 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid

4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid (PubChem CID 104656137) has the molecular formula C11H14BrNO5S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
PubChem CID104656137
Molecular FormulaC11H14BrNO5S2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC Name4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(C(=O)O)ccc1Br)S(C)=O
InChIInChI=1S/C11H14BrNO5S2/c1-7(19(2)16)6-13-20(17,18)10-5-8(11(14)15)3-4-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyKKLZRCXVCSMQGE-UHFFFAOYSA-N
XLogP1.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid (CID 104656137) is 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid is CC(CNS(=O)(=O)c1cc(C(=O)O)ccc1Br)S(C)=O.
What is the InChIKey of 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The InChIKey is KKLZRCXVCSMQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S2/c1-7(19(2)16)6-13-20(17,18)10-5-8(11(14)15)3-4-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid has a molecular weight of 384.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 104656137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).