N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide

C22H28F2N2O4S — CID 70818310

IUPACN-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1COc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H28F2N2O4S/c1-2-31(27,28)25-21-12-13-26(14-17-6-4-3-5-7-17)15-18(21)16-29-19-8-10-20(11-9-19)30-22(23)24/h3-11,18,21-22,25H,2,12-16H2,1H3/t18-,21+/m1/s1
InChIKeyJQAMCSTYSCOLSS-NQIIRXRSSA-N
MW454.54 g/mol
LogP3.50
Rot. Bonds10

About N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide

N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide (PubChem CID 70818310) has the molecular formula C22H28F2N2O4S and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide
PubChem CID70818310
Molecular FormulaC22H28F2N2O4S
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC NameN-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1COc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H28F2N2O4S/c1-2-31(27,28)25-21-12-13-26(14-17-6-4-3-5-7-17)15-18(21)16-29-19-8-10-20(11-9-19)30-22(23)24/h3-11,18,21-22,25H,2,12-16H2,1H3/t18-,21+/m1/s1
InChIKeyJQAMCSTYSCOLSS-NQIIRXRSSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(ethoxymethyl)-N-methylsulfanylpiperidin-4-amine
CID 170638485
N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide
CID 70819325
N,1-dibenzyl-3-(4-ethoxyphenyl)piperidin-4-amine
CID 6488319
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 55030271
N-[3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125966
N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 164799394
N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide
CID 97364540
N-[(1R,2S)-2-[(4-propan-2-ylphenoxy)methyl]cyclopropyl]ethanesulfonamide
CID 70818358
(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 45232296
[(3R,4S)-1-benzyl-4-(methylamino)piperidin-3-yl]methanol
CID 129426999
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide (CID 70818310) is N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1COc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide?
The InChIKey is JQAMCSTYSCOLSS-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H28F2N2O4S/c1-2-31(27,28)25-21-12-13-26(14-17-6-4-3-5-7-17)15-18(21)16-29-19-8-10-20(11-9-19)30-22(23)24/h3-11,18,21-22,25H,2,12-16H2,1H3/t18-,21+/m1/s1.
What are the key properties of N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide?
N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide has a molecular weight of 454.54 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 70818310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).