(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

C19H23FN2O4S2 — CID 39969578

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN2O4S2/c20-16-5-7-18(8-6-16)28(24,25)22-10-1-3-15(13-22)19(23)21-9-12-27-14-17-4-2-11-26-17/h2,4-8,11,15H,1,3,9-10,12-14H2,(H,21,23)/t15-/m0/s1
InChIKeyDFFLXXJSBDORHI-HNNXBMFYSA-N
MW426.54 g/mol
LogP2.87
Rot. Bonds8

About (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (PubChem CID 39969578) has the molecular formula C19H23FN2O4S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
PubChem CID39969578
Molecular FormulaC19H23FN2O4S2
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN2O4S2/c20-16-5-7-18(8-6-16)28(24,25)22-10-1-3-15(13-22)19(23)21-9-12-27-14-17-4-2-11-26-17/h2,4-8,11,15H,1,3,9-10,12-14H2,(H,21,23)/t15-/m0/s1
InChIKeyDFFLXXJSBDORHI-HNNXBMFYSA-N
XLogP2.87
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.87
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

(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 33345459
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 41008117
1-(4-fluorophenyl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 24502025
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 124773963
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167972
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189420

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide (CID 39969578) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is O=C(NCCSCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
The InChIKey is DFFLXXJSBDORHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN2O4S2/c20-16-5-7-18(8-6-16)28(24,25)22-10-1-3-15(13-22)19(23)21-9-12-27-14-17-4-2-11-26-17/h2,4-8,11,15H,1,3,9-10,12-14H2,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 39969578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).