4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid

C13H18N2O5S — CID 104654629

IUPAC4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H18N2O5S/c1-9-4-5-10(13(17)18)8-11(9)21(19,20)15(3)7-6-12(16)14-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeySXFLJTQCWDNXEO-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.45
Rot. Bonds6

About 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid

4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid (PubChem CID 104654629) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
PubChem CID104654629
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H18N2O5S/c1-9-4-5-10(13(17)18)8-11(9)21(19,20)15(3)7-6-12(16)14-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeySXFLJTQCWDNXEO-UHFFFAOYSA-N
XLogP0.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 113230949
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913988
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
3-fluoro-4-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79187649
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
4-methoxy-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215464
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603
3-[(3-hydroxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106916938
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid (CID 104654629) is 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid is CNC(=O)CCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
The InChIKey is SXFLJTQCWDNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-4-5-10(13(17)18)8-11(9)21(19,20)15(3)7-6-12(16)14-2/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 104654629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).