2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide

C23H30N2O3S — CID 52610752

IUPAC2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCc1ccccc1CN1CCC[C@@H](C)C1
InChIInChI=1S/C23H30N2O3S/c1-3-29(27,28)22-13-7-6-12-21(22)23(26)24-15-19-10-4-5-11-20(19)17-25-14-8-9-18(2)16-25/h4-7,10-13,18H,3,8-9,14-17H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyPQKWEPSWBMLCKN-GOSISDBHSA-N
MW414.57 g/mol
LogP3.64
Rot. Bonds7

About 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide

2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide (PubChem CID 52610752) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
PubChem CID52610752
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCc1ccccc1CN1CCC[C@@H](C)C1
InChIInChI=1S/C23H30N2O3S/c1-3-29(27,28)22-13-7-6-12-21(22)23(26)24-15-19-10-4-5-11-20(19)17-25-14-8-9-18(2)16-25/h4-7,10-13,18H,3,8-9,14-17H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyPQKWEPSWBMLCKN-GOSISDBHSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55714039
2,5-dichloro-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]thiophene-3-carboxamide
CID 55718125
N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide
CID 52628153
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160
3-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119845555
4-bromo-5-methyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 55885078
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55713803
2-(4-acetamidophenyl)-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947424
1-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845563
4-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120564544

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
The IUPAC name of 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide (CID 52610752) is 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide is CCS(=O)(=O)c1ccccc1C(=O)NCc1ccccc1CN1CCC[C@@H](C)C1.
What is the InChIKey of 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
The InChIKey is PQKWEPSWBMLCKN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-29(27,28)22-13-7-6-12-21(22)23(26)24-15-19-10-4-5-11-20(19)17-25-14-8-9-18(2)16-25/h4-7,10-13,18H,3,8-9,14-17H2,1-2H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide?
2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide has a molecular weight of 414.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 52610752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).