4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

C22H28N2O3S — CID 8969533

IUPAC4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-28(26,27)17-18-9-11-19(12-10-18)22(25)23-15-20-7-3-4-8-21(20)16-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)
InChIKeyLIBKPEOPGSSORR-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.15
Rot. Bonds7

About 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 8969533) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID8969533
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-28(26,27)17-18-9-11-19(12-10-18)22(25)23-15-20-7-3-4-8-21(20)16-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)
InChIKeyLIBKPEOPGSSORR-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
4-(methanesulfonamido)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 42121264
4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 55873848
4-propan-2-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142470
4-(2-oxopiperidin-1-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24516619
4-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8968920
4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 9069207
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9398987
6-methoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 24532714
5-(4-acetylphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 18119096

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (CID 8969533) is 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is CS(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is LIBKPEOPGSSORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-28(26,27)17-18-9-11-19(12-10-18)22(25)23-15-20-7-3-4-8-21(20)16-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25).
What are the key properties of 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 8969533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).