3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate

C20H24N2O4S — CID 78772226

IUPAC3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCCCc1ccncc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4S/c23-20(26-16-6-7-17-11-13-21-14-12-17)19-10-4-5-15-22(19)27(24,25)18-8-2-1-3-9-18/h1-3,8-9,11-14,19H,4-7,10,15-16H2
InChIKeyOGUZYAPWMNDGDZ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.80
Rot. Bonds7

About 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate

3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 78772226) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID78772226
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCCCc1ccncc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4S/c23-20(26-16-6-7-17-11-13-21-14-12-17)19-10-4-5-15-22(19)27(24,25)18-8-2-1-3-9-18/h1-3,8-9,11-14,19H,4-7,10,15-16H2
InChIKeyOGUZYAPWMNDGDZ-UHFFFAOYSA-N
XLogP2.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-4-ylpropyl cyclopentanecarboxylate
CID 78842260
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1-(benzenesulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-2-carboxamide
CID 112803511
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
CID 142067129
(2-benzamido-2-oxoethyl) 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973160
O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate
CID 57287196
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 78772226) is 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate is O=C(OCCCc1ccncc1)C1CCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is OGUZYAPWMNDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-20(26-16-6-7-17-11-13-21-14-12-17)19-10-4-5-15-22(19)27(24,25)18-8-2-1-3-9-18/h1-3,8-9,11-14,19H,4-7,10,15-16H2.
What are the key properties of 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 78772226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).