(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

C22H27FN2O3S — CID 125061960

IUPAC(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)c1
InChIInChI=1S/C22H27FN2O3S/c1-16-10-11-17(2)21(13-16)29(27,28)25-12-6-8-19(15-25)22(26)24(3)14-18-7-4-5-9-20(18)23/h4-5,7,9-11,13,19H,6,8,12,14-15H2,1-3H3/t19-/m0/s1
InChIKeyFSZNRAKUAFBGHS-IBGZPJMESA-N
MW418.53 g/mol
LogP3.50
Rot. Bonds5

About (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 125061960) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
PubChem CID125061960
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)c1
InChIInChI=1S/C22H27FN2O3S/c1-16-10-11-17(2)21(13-16)29(27,28)25-12-6-8-19(15-25)22(26)24(3)14-18-7-4-5-9-20(18)23/h4-5,7,9-11,13,19H,6,8,12,14-15H2,1-3H3/t19-/m0/s1
InChIKeyFSZNRAKUAFBGHS-IBGZPJMESA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 125047791
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38046855
(3R)-N,N-dibenzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780190
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 100780184
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 125061964
(3R)-N-benzyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 41302820
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 100779760
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
(3R)-N-benzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779953
N-benzyl-N-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 5110733

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide (CID 125061960) is (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)c1.
What is the InChIKey of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is FSZNRAKUAFBGHS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-16-10-11-17(2)21(13-16)29(27,28)25-12-6-8-19(15-25)22(26)24(3)14-18-7-4-5-9-20(18)23/h4-5,7,9-11,13,19H,6,8,12,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125061960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).