5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid

C13H17NO6S — CID 63653859

IUPAC5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-3-20-12(15)6-7-21(18,19)14-10-5-4-9(2)11(8-10)13(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyPEXWVIBDSJYOSI-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.39
Rot. Bonds7

About 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid

5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 63653859) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID63653859
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-3-20-12(15)6-7-21(18,19)14-10-5-4-9(2)11(8-10)13(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyPEXWVIBDSJYOSI-UHFFFAOYSA-N
XLogP1.39
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
CID 61458893
5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
CID 63021216
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
CID 61459319
ethyl 5-(phenylsulfamoyl)pentanoate
CID 20780460
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]thiophene-2-carboxylic acid
CID 61459443

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid (CID 63653859) is 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid is CCOC(=O)CCS(=O)(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is PEXWVIBDSJYOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-3-20-12(15)6-7-21(18,19)14-10-5-4-9(2)11(8-10)13(16)17/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid?
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 63653859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).