5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid

C13H17NO6S — CID 63021216

IUPAC5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-8-6-10(7-11(9(8)2)13(16)17)14-21(18,19)5-4-12(15)20-3/h6-7,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyVYTSMZZVRGKCHL-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.31
Rot. Bonds6

About 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid

5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid (PubChem CID 63021216) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
PubChem CID63021216
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-8-6-10(7-11(9(8)2)13(16)17)14-21(18,19)5-4-12(15)20-3/h6-7,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyVYTSMZZVRGKCHL-UHFFFAOYSA-N
XLogP1.31
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
CID 63653859
2,3-dimethyl-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673185
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
CID 63111808
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid (CID 63021216) is 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid is COC(=O)CCS(=O)(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid?
The InChIKey is VYTSMZZVRGKCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-6-10(7-11(9(8)2)13(16)17)14-21(18,19)5-4-12(15)20-3/h6-7,14H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid?
5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-3-oxopropyl)sulfonylamino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 63021216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).