N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide

C24H32N2O3S — CID 52628153

IUPACN-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCc1ccc(CN2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C24H32N2O3S/c1-4-30(28,29)23-8-6-5-7-22(23)24(27)25-14-20-9-11-21(12-10-20)17-26-15-18(2)13-19(3)16-26/h5-12,18-19H,4,13-17H2,1-3H3,(H,25,27)/t18-,19+
InChIKeyAJDUPXGDEZQTMY-KDURUIRLSA-N
MW428.60 g/mol
LogP3.89
Rot. Bonds7

About N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide

N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide (PubChem CID 52628153) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide
PubChem CID52628153
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC NameN-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCc1ccc(CN2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C24H32N2O3S/c1-4-30(28,29)23-8-6-5-7-22(23)24(27)25-14-20-9-11-21(12-10-20)17-26-15-18(2)13-19(3)16-26/h5-12,18-19H,4,13-17H2,1-3H3,(H,25,27)/t18-,19+
InChIKeyAJDUPXGDEZQTMY-KDURUIRLSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide?
The IUPAC name of N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide (CID 52628153) is N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide?
The canonical SMILES for N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)NCc1ccc(CN2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide?
The InChIKey is AJDUPXGDEZQTMY-KDURUIRLSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-4-30(28,29)23-8-6-5-7-22(23)24(27)25-14-20-9-11-21(12-10-20)17-26-15-18(2)13-19(3)16-26/h5-12,18-19H,4,13-17H2,1-3H3,(H,25,27)/t18-,19+.
What are the key properties of N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide?
N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide has a molecular weight of 428.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-ethylsulfonylbenzamide is sourced from PubChem (CID 52628153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).