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

C13H15NO5S — CID 43117022

IUPAC2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCC(C(=O)NC1CC1)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8(12(15)14-9-6-7-9)20(18,19)11-5-3-2-4-10(11)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyVMOCPLFVFPGFGY-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.83
Rot. Bonds5

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

2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43117022) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43117022
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCC(C(=O)NC1CC1)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8(12(15)14-9-6-7-9)20(18,19)11-5-3-2-4-10(11)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyVMOCPLFVFPGFGY-UHFFFAOYSA-N
XLogP0.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117021
(2S)-N-cyclohexyl-2-(2-fluorophenyl)sulfonylpropanamide
CID 94151255
4-bromo-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43141022
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
CID 43117031
2-(4-amino-2-bromophenyl)sulfonyl-N-cyclopropylpropanamide
CID 82834759
2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117020
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-(2-amino-5-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 81183174
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
(2R)-N-cyclopropyl-2-(N-methylsulfonylanilino)propanamide
CID 807275
N-cyclopropyl-2-(3-phenylprop-2-enylsulfonyl)propanamide
CID 131962739
5-[1-(cyclopentylamino)-1-oxopropan-2-yl]sulfonylfuran-2-carboxylic acid
CID 63943586

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43117022) is 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CC(C(=O)NC1CC1)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is VMOCPLFVFPGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8(12(15)14-9-6-7-9)20(18,19)11-5-3-2-4-10(11)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43117022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).