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

C12H17NO5S2 — CID 104656134

IUPAC4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)S(C)=O
InChIInChI=1S/C12H17NO5S2/c1-8-4-5-10(12(14)15)6-11(8)20(17,18)13-7-9(2)19(3)16/h4-6,9,13H,7H2,1-3H3,(H,14,15)
InChIKeyHANATSZVVVBMAN-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.74
Rot. Bonds6

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

4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid (PubChem CID 104656134) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
PubChem CID104656134
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)S(C)=O
InChIInChI=1S/C12H17NO5S2/c1-8-4-5-10(12(14)15)6-11(8)20(17,18)13-7-9(2)19(3)16/h4-6,9,13H,7H2,1-3H3,(H,14,15)
InChIKeyHANATSZVVVBMAN-UHFFFAOYSA-N
XLogP0.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid
CID 154745470
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid (CID 104656134) is 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)S(C)=O.
What is the InChIKey of 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
The InChIKey is HANATSZVVVBMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-4-5-10(12(14)15)6-11(8)20(17,18)13-7-9(2)19(3)16/h4-6,9,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid?
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 104656134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).