N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H32N2O4S — CID 5111127

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C22H32N2O4S/c1-17-10-11-20(28-2)21(15-17)29(26,27)24-14-6-9-19(16-24)22(25)23-13-12-18-7-4-3-5-8-18/h7,10-11,15,19H,3-6,8-9,12-14,16H2,1-2H3,(H,23,25)
InChIKeySLWMYYHFJRCGKB-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.41
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 5111127) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID5111127
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C22H32N2O4S/c1-17-10-11-20(28-2)21(15-17)29(26,27)24-14-6-9-19(16-24)22(25)23-13-12-18-7-4-3-5-8-18/h7,10-11,15,19H,3-6,8-9,12-14,16H2,1-2H3,(H,23,25)
InChIKeySLWMYYHFJRCGKB-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550070
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 28562138
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
N-butan-2-yl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5108976
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 2974550
(3R)-N-cyclohexyl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302754
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 7453392

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 5111127) is N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)NCCC2=CCCCC2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SLWMYYHFJRCGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-17-10-11-20(28-2)21(15-17)29(26,27)24-14-6-9-19(16-24)22(25)23-13-12-18-7-4-3-5-8-18/h7,10-11,15,19H,3-6,8-9,12-14,16H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5111127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).