4-(3-methylsulfonylpropylcarbamoyl)phthalic acid

C13H15NO7S — CID 20769742

IUPAC4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
SMILESCS(=O)(=O)CCCNC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H15NO7S/c1-22(20,21)6-2-5-14-11(15)8-3-4-9(12(16)17)10(7-8)13(18)19/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJSNKDOYATHQZOL-UHFFFAOYSA-N
MW329.33 g/mol
LogP0.25
Rot. Bonds7

About 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid

4-(3-methylsulfonylpropylcarbamoyl)phthalic acid (PubChem CID 20769742) has the molecular formula C13H15NO7S and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
PubChem CID20769742
Molecular FormulaC13H15NO7S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
SMILESCS(=O)(=O)CCCNC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H15NO7S/c1-22(20,21)6-2-5-14-11(15)8-3-4-9(12(16)17)10(7-8)13(18)19/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJSNKDOYATHQZOL-UHFFFAOYSA-N
XLogP0.25
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
4-bromo-3-hydroxy-N-(3-methylsulfonylpropyl)benzamide
CID 103830547
4-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 47261727
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
CID 80972971
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
CID 76930247
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
4-amino-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54932022
5-iodo-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
CID 78949717
N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide
CID 61037227
2-hydroxy-5-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 113226265

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid?
The IUPAC name of 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid (CID 20769742) is 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid.
What is the SMILES notation for 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid?
The canonical SMILES for 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid is CS(=O)(=O)CCCNC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid?
The InChIKey is JSNKDOYATHQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7S/c1-22(20,21)6-2-5-14-11(15)8-3-4-9(12(16)17)10(7-8)13(18)19/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid?
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid has a molecular weight of 329.33 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropylcarbamoyl)phthalic acid is sourced from PubChem (CID 20769742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).