(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H27FN2O3S — CID 95088416

IUPAC(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)cc1C
InChIInChI=1S/C22H27FN2O3S/c1-16-8-9-20(12-17(16)2)29(27,28)25-11-5-10-22(3,15-25)21(26)24-14-18-6-4-7-19(23)13-18/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyIZJNPKKLXSSSIE-JOCHJYFZSA-N
MW418.53 g/mol
LogP3.55
Rot. Bonds5

About (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95088416) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95088416
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)cc1C
InChIInChI=1S/C22H27FN2O3S/c1-16-8-9-20(12-17(16)2)29(27,28)25-11-5-10-22(3,15-25)21(26)24-14-18-6-4-7-19(23)13-18/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,26)/t22-/m1/s1
InChIKeyIZJNPKKLXSSSIE-JOCHJYFZSA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088296
N-[(3-fluorophenyl)methyl]-3-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 53117562
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1-[4-(propanoylamino)phenyl]sulfonylpiperidine-3-carboxamide
CID 95088422
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088412
(3R)-N-benzyl-1-(4-ethylphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088364
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071390
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
N-[(3-fluorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281859
1-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117440

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95088416) is (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)cc1C.
What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is IZJNPKKLXSSSIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-16-8-9-20(12-17(16)2)29(27,28)25-11-5-10-22(3,15-25)21(26)24-14-18-6-4-7-19(23)13-18/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95088416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).