2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

C14H19NO5S — CID 43117020

IUPAC2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCCN(CC)C(=O)C(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-15(5-2)13(16)10(3)21(19,20)12-9-7-6-8-11(12)14(17)18/h6-10H,4-5H2,1-3H3,(H,17,18)
InChIKeyZBJYDWXXLIVCJU-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.42
Rot. Bonds6

About 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43117020) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43117020
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCCN(CC)C(=O)C(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-15(5-2)13(16)10(3)21(19,20)12-9-7-6-8-11(12)14(17)18/h6-10H,4-5H2,1-3H3,(H,17,18)
InChIKeyZBJYDWXXLIVCJU-UHFFFAOYSA-N
XLogP1.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117021
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
CID 43117031
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117022
2-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 18615557
N-ethyl-N-(2-ethylbutyl)-2-propan-2-ylsulfonylbenzamide
CID 60621557
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[amino(tetraethyl)-λ6-sulfanyl]sulfonylbenzoic acid
CID 90803058
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
2-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpropanamide
CID 86992879
2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215504

Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43117020) is 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CCN(CC)C(=O)C(C)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is ZBJYDWXXLIVCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-15(5-2)13(16)10(3)21(19,20)12-9-7-6-8-11(12)14(17)18/h6-10H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43117020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).