3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate

C21H27N3O4S — CID 134138086

IUPAC3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
SMILESNc1cccc(CS(=O)(=O)N2CCCCC2C(=O)OCCCc2cccnc2)c1
InChIInChI=1S/C21H27N3O4S/c22-19-9-3-6-18(14-19)16-29(26,27)24-12-2-1-10-20(24)21(25)28-13-5-8-17-7-4-11-23-15-17/h3-4,6-7,9,11,14-15,20H,1-2,5,8,10,12-13,16,22H2
InChIKeyLQIJPNFAXAXJTQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.52
Rot. Bonds8

About 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate

3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate (PubChem CID 134138086) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
PubChem CID134138086
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate
SMILESNc1cccc(CS(=O)(=O)N2CCCCC2C(=O)OCCCc2cccnc2)c1
InChIInChI=1S/C21H27N3O4S/c22-19-9-3-6-18(14-19)16-29(26,27)24-12-2-1-10-20(24)21(25)28-13-5-8-17-7-4-11-23-15-17/h3-4,6-7,9,11,14-15,20H,1-2,5,8,10,12-13,16,22H2
InChIKeyLQIJPNFAXAXJTQ-UHFFFAOYSA-N
XLogP2.52
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
CID 61112035
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate;propane
CID 169192361
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192420
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
[1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl] 1-benzylsulfonylpiperidine-2-carboxylate
CID 169192470
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate
CID 18612458
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate (CID 134138086) is 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate is Nc1cccc(CS(=O)(=O)N2CCCCC2C(=O)OCCCc2cccnc2)c1.
What is the InChIKey of 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate?
The InChIKey is LQIJPNFAXAXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c22-19-9-3-6-18(14-19)16-29(26,27)24-12-2-1-10-20(24)21(25)28-13-5-8-17-7-4-11-23-15-17/h3-4,6-7,9,11,14-15,20H,1-2,5,8,10,12-13,16,22H2.
What are the key properties of 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate?
3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 1-[(3-aminophenyl)methylsulfonyl]piperidine-2-carboxylate is sourced from PubChem (CID 134138086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).