N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide

C17H25Cl2N3O3S2 — CID 132613319

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCCC(C(=O)NCCSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H25Cl2N3O3S2/c1-21(2)27(24,25)22-8-3-4-13(11-22)17(23)20-7-9-26-12-14-5-6-15(18)10-16(14)19/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,20,23)
InChIKeyWWQCBNTYRPXCEC-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.86
Rot. Bonds8

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

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide (PubChem CID 132613319) has the molecular formula C17H25Cl2N3O3S2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
PubChem CID132613319
Molecular FormulaC17H25Cl2N3O3S2
Molecular Weight454.45 g/mol
Exact Mass453.07
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCCC(C(=O)NCCSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C17H25Cl2N3O3S2/c1-21(2)27(24,25)22-8-3-4-13(11-22)17(23)20-7-9-26-12-14-5-6-15(18)10-16(14)19/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,20,23)
InChIKeyWWQCBNTYRPXCEC-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.86
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

(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042724
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 28574449
1-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43917077
(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
(3R)-1-(dimethylsulfamoyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 28569761
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
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749
1-[(2,4-dichlorophenyl)methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922665
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
1-(dimethylsulfamoyl)-N-[3-(4-methylphenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 70702920

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide (CID 132613319) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide is CN(C)S(=O)(=O)N1CCCC(C(=O)NCCSCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide?
The InChIKey is WWQCBNTYRPXCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O3S2/c1-21(2)27(24,25)22-8-3-4-13(11-22)17(23)20-7-9-26-12-14-5-6-15(18)10-16(14)19/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,20,23).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide is sourced from PubChem (CID 132613319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).