(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C20H23FN2O3S2 — CID 100669876

IUPAC(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H23FN2O3S2/c1-2-27-19-8-4-3-7-18(19)22-20(24)15-6-5-13-23(14-15)28(25,26)17-11-9-16(21)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyIHTOUVHUTFDHCS-OAHLLOKOSA-N
MW422.55 g/mol
LogP3.98
Rot. Bonds6

About (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100669876) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100669876
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H23FN2O3S2/c1-2-27-19-8-4-3-7-18(19)22-20(24)15-6-5-13-23(14-15)28(25,26)17-11-9-16(21)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyIHTOUVHUTFDHCS-OAHLLOKOSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94624120
(3R)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100670784
1-(4-fluorophenyl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 24514591
(3S)-1-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 7371815
(3S)-1-(dimethylsulfamoyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 93487559
1-(4-fluorophenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133168195
N-(2-ethylsulfanylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46776821
N-[2-(dimethylsulfamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55984969
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94013191
N-[2-(cyclohexylcarbamoyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168196
ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100669500
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 100669876) is (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is IHTOUVHUTFDHCS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-2-27-19-8-4-3-7-18(19)22-20(24)15-6-5-13-23(14-15)28(25,26)17-11-9-16(21)10-12-17/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100669876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).