N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide

C26H33NO4S — CID 18654637

IUPACN,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H]1O[C@H](O)C[C@@H]21
InChIInChI=1S/C26H33NO4S/c1-25(2)22-13-14-26(25,24-21(22)15-23(28)31-24)18-32(29,30)27(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,21-24,28H,13-18H2,1-2H3/t21-,22-,23-,24-,26+/m0/s1
InChIKeyAQERAAKVFTYGFY-MDLKPKIOSA-N
MW455.62 g/mol
LogP4.18
Rot. Bonds7

About N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide

N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide (PubChem CID 18654637) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
PubChem CID18654637
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC NameN,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H]1O[C@H](O)C[C@@H]21
InChIInChI=1S/C26H33NO4S/c1-25(2)22-13-14-26(25,24-21(22)15-23(28)31-24)18-32(29,30)27(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,21-24,28H,13-18H2,1-2H3/t21-,22-,23-,24-,26+/m0/s1
InChIKeyAQERAAKVFTYGFY-MDLKPKIOSA-N
XLogP4.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide 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

(1R,2S,3R,4S)-3-benzylsulfonyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10828640
2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid
CID 86743264
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride
CID 162512065
(3-benzyl-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 140967302
N-benzyl-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonamide
CID 10472147
N,N-dibenzyl-1-chloromethanesulfonamide
CID 63666157
N-benzyl-N-(2-hydroxy-2-methylpropyl)-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 124615175
2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323
trans-(1R,2S)-2-(dibenzylamino)-1-methylcyclobutan-1-ol
CID 137450440
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide?
The IUPAC name of N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide (CID 18654637) is N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide.
What is the SMILES notation for N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide?
The canonical SMILES for N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@H]1O[C@H](O)C[C@@H]21.
What is the InChIKey of N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide?
The InChIKey is AQERAAKVFTYGFY-MDLKPKIOSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-25(2)22-13-14-26(25,24-21(22)15-23(28)31-24)18-32(29,30)27(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,21-24,28H,13-18H2,1-2H3/t21-,22-,23-,24-,26+/m0/s1.
What are the key properties of N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide?
N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide has a molecular weight of 455.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide is sourced from PubChem (CID 18654637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).