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

C15H20N2O5S — CID 119174076

IUPAC(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H20N2O5S/c1-2-23(21,22)16-13-8-4-3-7-12(13)14(18)17-9-5-6-11(10-17)15(19)20/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyQIJLTSMMQLHCJU-NSHDSACASA-N
MW340.40 g/mol
LogP1.38
Rot. Bonds5

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

(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid (PubChem CID 119174076) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid
PubChem CID119174076
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H20N2O5S/c1-2-23(21,22)16-13-8-4-3-7-12(13)14(18)17-9-5-6-11(10-17)15(19)20/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyQIJLTSMMQLHCJU-NSHDSACASA-N
XLogP1.38
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-ethylpiperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 51096518
N-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]ethanesulfonamide
CID 119398279
1-[2-(propan-2-ylamino)benzoyl]piperidine-3-carboxylic acid
CID 171389822
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
N-[2-(4-aminopiperidine-1-carbonyl)phenyl]ethanesulfonamide;hydrochloride
CID 119376284
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 125145711
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
N-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide
CID 119624813

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid (CID 119174076) is (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid is CCS(=O)(=O)Nc1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is QIJLTSMMQLHCJU-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-23(21,22)16-13-8-4-3-7-12(13)14(18)17-9-5-6-11(10-17)15(19)20/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).