3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid

C13H17NO6S — CID 62326438

IUPAC3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
SMILESCCNC(=O)CCS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H17NO6S/c1-3-14-12(15)6-7-21(18,19)11-8-9(13(16)17)4-5-10(11)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCSKIFXABFOLQCK-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.69
Rot. Bonds7

About 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid

3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid (PubChem CID 62326438) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
PubChem CID62326438
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
SMILESCCNC(=O)CCS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H17NO6S/c1-3-14-12(15)6-7-21(18,19)11-8-9(13(16)17)4-5-10(11)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCSKIFXABFOLQCK-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

3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
4-methoxy-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215464
ethyl 4-[3-(ethylamino)-3-oxopropyl]sulfonyl-3-fluorobenzoate
CID 167964408
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
2-[4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566418

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid (CID 62326438) is 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid is CCNC(=O)CCS(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid?
The InChIKey is CSKIFXABFOLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-3-14-12(15)6-7-21(18,19)11-8-9(13(16)17)4-5-10(11)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid?
3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic 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 3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 62326438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).