N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

C22H28N2O4S — CID 50808871

IUPACN-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3C)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-3-28-21-12-10-20(11-13-21)23-22(25)18-9-6-14-24(15-18)29(26,27)16-19-8-5-4-7-17(19)2/h4-5,7-8,10-13,18H,3,6,9,14-16H2,1-2H3,(H,23,25)
InChIKeyUPWXARJVDKAQBF-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.57
Rot. Bonds7

About N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 50808871) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID50808871
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3C)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-3-28-21-12-10-20(11-13-21)23-22(25)18-9-6-14-24(15-18)29(26,27)16-19-8-5-4-7-17(19)2/h4-5,7-8,10-13,18H,3,6,9,14-16H2,1-2H3,(H,23,25)
InChIKeyUPWXARJVDKAQBF-UHFFFAOYSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641413
(3S)-N-[4-(1-adamantyl)phenyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641489
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641487
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
(3R)-N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641406
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701
1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 50945076
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 41302469

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 50808871) is N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3C)C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is UPWXARJVDKAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-3-28-21-12-10-20(11-13-21)23-22(25)18-9-6-14-24(15-18)29(26,27)16-19-8-5-4-7-17(19)2/h4-5,7-8,10-13,18H,3,6,9,14-16H2,1-2H3,(H,23,25).
What are the key properties of N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 50808871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).