3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid

C13H18N2O5S — CID 61067603

IUPAC3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CCNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C13H18N2O5S/c1-8-6-10(13(17)18)7-11(9(8)2)21(19,20)15-5-4-12(16)14-3/h6-7,15H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVVZIIABIKBRPEZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.42
Rot. Bonds6

About 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid

3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid (PubChem CID 61067603) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
PubChem CID61067603
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CCNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C13H18N2O5S/c1-8-6-10(13(17)18)7-11(9(8)2)21(19,20)15-5-4-12(16)14-3/h6-7,15H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVVZIIABIKBRPEZ-UHFFFAOYSA-N
XLogP0.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 79889074
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
3-[(5-amino-2,3-dimethylphenyl)sulfonylamino]propanamide
CID 43553101
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid (CID 61067603) is 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid is CNC(=O)CCNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
The InChIKey is VVZIIABIKBRPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-6-10(13(17)18)7-11(9(8)2)21(19,20)15-5-4-12(16)14-3/h6-7,15H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid?
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 61067603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).