1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

C21H24ClFN2O3S2 — CID 133167748

IUPAC1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24ClFN2O3S2/c22-19-9-4-10-20(23)18(19)15-29-13-11-24-21(26)16-6-5-12-25(14-16)30(27,28)17-7-2-1-3-8-17/h1-4,7-10,16H,5-6,11-15H2,(H,24,26)
InChIKeyUDLFGBOWXTVQAJ-UHFFFAOYSA-N
MW471.02 g/mol
LogP3.93
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 133167748) has the molecular formula C21H24ClFN2O3S2 and a molecular weight of 471.02 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID133167748
Molecular FormulaC21H24ClFN2O3S2
Molecular Weight471.02 g/mol
Exact Mass470.09
IUPAC Name1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24ClFN2O3S2/c22-19-9-4-10-20(23)18(19)15-29-13-11-24-21(26)16-6-5-12-25(14-16)30(27,28)17-7-2-1-3-8-17/h1-4,7-10,16H,5-6,11-15H2,(H,24,26)
InChIKeyUDLFGBOWXTVQAJ-UHFFFAOYSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 53.93
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

(3R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802325
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 92535844
(3R)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054404
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124
(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 39969578
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2-cyclopentylsulfanylethyl)piperidine-3-carboxamide
CID 32543820

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide (CID 133167748) is 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is O=C(NCCSCc1c(F)cccc1Cl)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is UDLFGBOWXTVQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S2/c22-19-9-4-10-20(23)18(19)15-29-13-11-24-21(26)16-6-5-12-25(14-16)30(27,28)17-7-2-1-3-8-17/h1-4,7-10,16H,5-6,11-15H2,(H,24,26).
What are the key properties of 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 471.02 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133167748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).