1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

C20H31N3O3S — CID 39690338

IUPAC1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCCC3)c2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-27(25,26)23-12-8-19(9-13-23)20(24)21-15-17-6-5-7-18(14-17)16-22-10-3-4-11-22/h5-7,14,19H,2-4,8-13,15-16H2,1H3,(H,21,24)
InChIKeyCRZYBKOUJLILOM-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.96
Rot. Bonds7

About 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 39690338) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID39690338
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCCC3)c2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-27(25,26)23-12-8-19(9-13-23)20(24)21-15-17-6-5-7-18(14-17)16-22-10-3-4-11-22/h5-7,14,19H,2-4,8-13,15-16H2,1H3,(H,21,24)
InChIKeyCRZYBKOUJLILOM-UHFFFAOYSA-N
XLogP1.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125074145
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
1-[(2-chlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917643
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
1-[(4-methylphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917627
1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917663
1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119867333
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119847231

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (CID 39690338) is 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCCC3)c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is CRZYBKOUJLILOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-2-27(25,26)23-12-8-19(9-13-23)20(24)21-15-17-6-5-7-18(14-17)16-22-10-3-4-11-22/h5-7,14,19H,2-4,8-13,15-16H2,1H3,(H,21,24).
What are the key properties of 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 39690338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).