(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide

C21H30N2O3S — CID 92641347

IUPAC(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H30N2O3S/c24-21(22-14-13-18-8-3-1-4-9-18)20-12-7-15-23(16-20)27(25,26)17-19-10-5-2-6-11-19/h2,5-6,8,10-11,20H,1,3-4,7,9,12-17H2,(H,22,24)/t20-/m0/s1
InChIKeyVZCLZTDUDVIMFQ-FQEVSTJZSA-N
MW390.55 g/mol
LogP3.24
Rot. Bonds7

About (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide

(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 92641347) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
PubChem CID92641347
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H30N2O3S/c24-21(22-14-13-18-8-3-1-4-9-18)20-12-7-15-23(16-20)27(25,26)17-19-10-5-2-6-11-19/h2,5-6,8,10-11,20H,1,3-4,7,9,12-17H2,(H,22,24)/t20-/m0/s1
InChIKeyVZCLZTDUDVIMFQ-FQEVSTJZSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 1445004
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 43908976
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 4047398
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3R)-1-benzylsulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 1445009

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide (CID 92641347) is (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide is O=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is VZCLZTDUDVIMFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H30N2O3S/c24-21(22-14-13-18-8-3-1-4-9-18)20-12-7-15-23(16-20)27(25,26)17-19-10-5-2-6-11-19/h2,5-6,8,10-11,20H,1,3-4,7,9,12-17H2,(H,22,24)/t20-/m0/s1.
What are the key properties of (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).