1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C21H25FN2O3S2 — CID 92535844

IUPAC1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25FN2O3S2/c22-20-9-5-4-6-18(20)16-28-15-12-23-21(25)17-10-13-24(14-11-17)29(26,27)19-7-2-1-3-8-19/h1-9,17H,10-16H2,(H,23,25)
InChIKeySJKPNQITXNZLAS-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.28
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 92535844) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID92535844
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25FN2O3S2/c22-20-9-5-4-6-18(20)16-28-15-12-23-21(25)17-10-13-24(14-11-17)29(26,27)19-7-2-1-3-8-19/h1-9,17H,10-16H2,(H,23,25)
InChIKeySJKPNQITXNZLAS-UHFFFAOYSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.28
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

1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 8744694
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
1-(4-cyanophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 9087861
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46294839
1-(benzenesulfonyl)-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17478459
1-(benzenesulfonyl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide
CID 19408250
N-(3-anilinopropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 56586328
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
1-(5-chloro-2-methoxybenzoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 55622930
1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 146443146
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 55381533

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 92535844) is 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is SJKPNQITXNZLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c22-20-9-5-4-6-18(20)16-28-15-12-23-21(25)17-10-13-24(14-11-17)29(26,27)19-7-2-1-3-8-19/h1-9,17H,10-16H2,(H,23,25).
What are the key properties of 1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 3.28, 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-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 92535844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).