1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H27FN2O3S — CID 53011243

IUPAC1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H27FN2O3S/c1-16-5-6-17(2)20(13-16)29(27,28)25-12-4-11-22(3,15-25)21(26)24-14-18-7-9-19(23)10-8-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyPKFIKNGYFXARCN-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.55
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53011243) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53011243
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H27FN2O3S/c1-16-5-6-17(2)20(13-16)29(27,28)25-12-4-11-22(3,15-25)21(26)24-14-18-7-9-19(23)10-8-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyPKFIKNGYFXARCN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53011243) is 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is PKFIKNGYFXARCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-16-5-6-17(2)20(13-16)29(27,28)25-12-4-11-22(3,15-25)21(26)24-14-18-7-9-19(23)10-8-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,24,26).
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-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 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53011243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).