(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide

C17H24Cl2N2O3S2 — CID 125042724

IUPAC(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H24Cl2N2O3S2/c1-2-26(23,24)21-8-3-4-13(11-21)17(22)20-7-9-25-12-14-5-6-15(18)10-16(14)19/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyHVSBYIDOBPQQMP-ZDUSSCGKSA-N
MW439.43 g/mol
LogP3.40
Rot. Bonds8

About (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide

(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 125042724) has the molecular formula C17H24Cl2N2O3S2 and a molecular weight of 439.43 g/mol. Its IUPAC name is (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID125042724
Molecular FormulaC17H24Cl2N2O3S2
Molecular Weight439.43 g/mol
Exact Mass438.06
IUPAC Name(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H24Cl2N2O3S2/c1-2-26(23,24)21-8-3-4-13(11-21)17(22)20-7-9-25-12-14-5-6-15(18)10-16(14)19/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyHVSBYIDOBPQQMP-ZDUSSCGKSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.40
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-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 132613319
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 91647284
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 28574449
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305
1-[(2,4-dichlorophenyl)methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922665
(3S)-N-[3-(2-chlorophenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 95119030
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 125042724) is (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is HVSBYIDOBPQQMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24Cl2N2O3S2/c1-2-26(23,24)21-8-3-4-13(11-21)17(22)20-7-9-25-12-14-5-6-15(18)10-16(14)19/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125042724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).