(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C25H24ClFN2O3S2 — CID 100670784

IUPAC(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1SCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H24ClFN2O3S2/c26-20-9-7-18(8-10-20)17-33-24-6-2-1-5-23(24)28-25(30)19-4-3-15-29(16-19)34(31,32)22-13-11-21(27)12-14-22/h1-2,5-14,19H,3-4,15-17H2,(H,28,30)/t19-/m1/s1
InChIKeyGYOYGLBRTIFCMQ-LJQANCHMSA-N
MW519.06 g/mol
LogP5.81
Rot. Bonds7

About (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100670784) has the molecular formula C25H24ClFN2O3S2 and a molecular weight of 519.06 g/mol. Its IUPAC name is (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100670784
Molecular FormulaC25H24ClFN2O3S2
Molecular Weight519.06 g/mol
Exact Mass518.09
IUPAC Name(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1SCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H24ClFN2O3S2/c26-20-9-7-18(8-10-20)17-33-24-6-2-1-5-23(24)28-25(30)19-4-3-15-29(16-19)34(31,32)22-13-11-21(27)12-14-22/h1-2,5-14,19H,3-4,15-17H2,(H,28,30)/t19-/m1/s1
InChIKeyGYOYGLBRTIFCMQ-LJQANCHMSA-N
XLogP5.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 24514591
(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669876
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-3-carboxamide
CID 1283960
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1081660
N-(2,5-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 4018187
(3R)-1-(benzenesulfonyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94624120
(3S)-1-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 7371815
1-(benzenesulfonyl)-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 43872856
1-(4-fluorophenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133168195
1-(4-chlorophenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 24624366
(3S)-N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9272798
N-[2-(benzylcarbamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189444

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 100670784) is (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is O=C(Nc1ccccc1SCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is GYOYGLBRTIFCMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S2/c26-20-9-7-18(8-10-20)17-33-24-6-2-1-5-23(24)28-25(30)19-4-3-15-29(16-19)34(31,32)22-13-11-21(27)12-14-22/h1-2,5-14,19H,3-4,15-17H2,(H,28,30)/t19-/m1/s1.
What are the key properties of (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 519.06 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100670784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).