1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide

C17H27N3O3S — CID 119506455

IUPAC1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
SMILESCCNCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H27N3O3S/c1-2-18-10-11-19-17(21)16-9-6-12-20(13-16)24(22,23)14-15-7-4-3-5-8-15/h3-5,7-8,16,18H,2,6,9-14H2,1H3,(H,19,21)
InChIKeyIIOAUYYBEZJACG-UHFFFAOYSA-N
MW353.49 g/mol
LogP0.95
Rot. Bonds8

About 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide

1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide (PubChem CID 119506455) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
PubChem CID119506455
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
SMILESCCNCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H27N3O3S/c1-2-18-10-11-19-17(21)16-9-6-12-20(13-16)24(22,23)14-15-7-4-3-5-8-15/h3-5,7-8,16,18H,2,6,9-14H2,1H3,(H,19,21)
InChIKeyIIOAUYYBEZJACG-UHFFFAOYSA-N
XLogP0.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 1445004
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 92641347
(3R)-1-benzylsulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 1445009
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide (CID 119506455) is 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide is CCNCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is IIOAUYYBEZJACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-2-18-10-11-19-17(21)16-9-6-12-20(13-16)24(22,23)14-15-7-4-3-5-8-15/h3-5,7-8,16,18H,2,6,9-14H2,1H3,(H,19,21).
What are the key properties of 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide?
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 119506455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).