1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid

C17H22N2O6S — CID 119243514

IUPAC1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid
SMILESCC(C(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C17H22N2O6S/c1-11(26(2,24)25)15(20)18-13-7-5-6-12(10-13)16(21)19-9-4-3-8-14(19)17(22)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyUNNXIMAOTYKLLW-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.14
Rot. Bonds5

About 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid

1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243514) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid
PubChem CID119243514
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid
SMILESCC(C(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C17H22N2O6S/c1-11(26(2,24)25)15(20)18-13-7-5-6-12(10-13)16(21)19-9-4-3-8-14(19)17(22)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyUNNXIMAOTYKLLW-UHFFFAOYSA-N
XLogP1.14
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243418
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867
methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119322240
1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601
1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243500
1-[3-[(2,4-dimethylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243505
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
methyl 1-[3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119781239
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243639

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid (CID 119243514) is 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid is CC(C(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid?
The InChIKey is UNNXIMAOTYKLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-11(26(2,24)25)15(20)18-13-7-5-6-12(10-13)16(21)19-9-4-3-8-14(19)17(22)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid?
1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).