N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C19H22Cl2N2O3S3 — CID 92642404

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H22Cl2N2O3S3/c20-16-3-1-4-17(21)15(16)13-27-12-8-22-19(24)14-6-9-23(10-7-14)29(25,26)18-5-2-11-28-18/h1-5,11,14H,6-10,12-13H2,(H,22,24)
InChIKeyYOUYVOPSKZZWKH-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.51
Rot. Bonds8

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 92642404) has the molecular formula C19H22Cl2N2O3S3 and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID92642404
Molecular FormulaC19H22Cl2N2O3S3
Molecular Weight493.50 g/mol
Exact Mass492.02
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H22Cl2N2O3S3/c20-16-3-1-4-17(21)15(16)13-27-12-8-22-19(24)14-6-9-23(10-7-14)29(25,26)18-5-2-11-28-18/h1-5,11,14H,6-10,12-13H2,(H,22,24)
InChIKeyYOUYVOPSKZZWKH-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323
N-[2-(4-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2078307
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923016
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124
N-(3-anilinopropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 56586345
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 28564477
1-thiophen-2-ylsulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594377
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3483438
1-[(4-bromophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923018
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 46653457

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 92642404) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is YOUYVOPSKZZWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S3/c20-16-3-1-4-17(21)15(16)13-27-12-8-22-19(24)14-6-9-23(10-7-14)29(25,26)18-5-2-11-28-18/h1-5,11,14H,6-10,12-13H2,(H,22,24).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 493.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 92642404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).