2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid

C13H17NO6S — CID 43323056

IUPAC2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
SMILESCCCNC(=O)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-3-6-14-12(15)8-21(18,19)9-4-5-11(20-2)10(7-9)13(16)17/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGFXTXCHNPBAFSC-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.69
Rot. Bonds7

About 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid

2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid (PubChem CID 43323056) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
PubChem CID43323056
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
SMILESCCCNC(=O)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C13H17NO6S/c1-3-6-14-12(15)8-21(18,19)9-4-5-11(20-2)10(7-9)13(16)17/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGFXTXCHNPBAFSC-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
2-(3,4-dimethylphenyl)sulfonyl-N-propylacetamide
CID 47218356
2-(4-methylphenyl)sulfonyl-N-propylacetamide
CID 3481576
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-methoxy-5-(methylsulfamoyl)-N-propylbenzamide
CID 27260718
2-(4-chlorophenyl)sulfonyl-N-propylacetamide
CID 24654499
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
CID 107890465
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid (CID 43323056) is 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid is CCCNC(=O)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is GFXTXCHNPBAFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-3-6-14-12(15)8-21(18,19)9-4-5-11(20-2)10(7-9)13(16)17/h4-5,7H,3,6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid?
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43323056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).