(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide

C17H25ClN2O4S — CID 125071394

IUPAC(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O4S/c1-3-25(22,23)20-9-4-5-14(12-20)17(21)19-8-10-24-15-7-6-13(2)16(18)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyLYVZFPYBGCMGHA-AWEZNQCLSA-N
MW388.92 g/mol
LogP2.21
Rot. Bonds7

About (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide

(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 125071394) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID125071394
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Name(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O4S/c1-3-25(22,23)20-9-4-5-14(12-20)17(21)19-8-10-24-15-7-6-13(2)16(18)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyLYVZFPYBGCMGHA-AWEZNQCLSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133234738
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164371
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(dimethylsulfamoyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240658
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165910
N-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971235
(3S)-N-[3-(2-chlorophenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 95119030

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 125071394) is (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(C)c(Cl)c2)C1.
What is the InChIKey of (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is LYVZFPYBGCMGHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-3-25(22,23)20-9-4-5-14(12-20)17(21)19-8-10-24-15-7-6-13(2)16(18)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 388.92 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125071394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).