(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C19H22ClFN2O3S3 — CID 92802325

IUPAC(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H22ClFN2O3S3/c20-16-5-1-6-17(21)15(16)13-27-11-8-22-19(24)14-4-2-9-23(12-14)29(25,26)18-7-3-10-28-18/h1,3,5-7,10,14H,2,4,8-9,11-13H2,(H,22,24)/t14-/m1/s1
InChIKeyGZTXORVTUWOUJG-CQSZACIVSA-N
MW477.05 g/mol
LogP3.99
Rot. Bonds8

About (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 92802325) has the molecular formula C19H22ClFN2O3S3 and a molecular weight of 477.05 g/mol. Its IUPAC name is (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID92802325
Molecular FormulaC19H22ClFN2O3S3
Molecular Weight477.05 g/mol
Exact Mass476.05
IUPAC Name(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C19H22ClFN2O3S3/c20-16-5-1-6-17(21)15(16)13-27-11-8-22-19(24)14-4-2-9-23(12-14)29(25,26)18-7-3-10-28-18/h1,3,5-7,10,14H,2,4,8-9,11-13H2,(H,22,24)/t14-/m1/s1
InChIKeyGZTXORVTUWOUJG-CQSZACIVSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.05
LogP ≤ 53.99
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

1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92642404
(3R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802323
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802318
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
N-[2-[di(propan-2-yl)amino]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55451031

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 92802325) is (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is GZTXORVTUWOUJG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S3/c20-16-5-1-6-17(21)15(16)13-27-11-8-22-19(24)14-4-2-9-23(12-14)29(25,26)18-7-3-10-28-18/h1,3,5-7,10,14H,2,4,8-9,11-13H2,(H,22,24)/t14-/m1/s1.
What are the key properties of (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 477.05 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92802325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).