(1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene

C20H28N2O3S — CID 102459859

IUPAC(1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene
SMILESCOCC1=CC[C@@H]2C[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C(C)=NC2(C)C
InChIInChI=1S/C20H28N2O3S/c1-14-6-10-18(11-7-14)26(23,24)22-15(2)21-20(3,4)17-9-8-16(13-25-5)19(22)12-17/h6-8,10-11,17,19H,9,12-13H2,1-5H3/t17-,19-/m1/s1
InChIKeyHPWOKNPZBNMLFN-IEBWSBKVSA-N
MW376.52 g/mol
LogP3.55
Rot. Bonds4

About (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene

(1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene (PubChem CID 102459859) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene.

Molecular Properties

Compound Name(1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene
PubChem CID102459859
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene
SMILESCOCC1=CC[C@@H]2C[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C(C)=NC2(C)C
InChIInChI=1S/C20H28N2O3S/c1-14-6-10-18(11-7-14)26(23,24)22-15(2)21-20(3,4)17-9-8-16(13-25-5)19(22)12-17/h6-8,10-11,17,19H,9,12-13H2,1-5H3/t17-,19-/m1/s1
InChIKeyHPWOKNPZBNMLFN-IEBWSBKVSA-N
XLogP3.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-N,N,4,5,5-pentamethyl-3-(4-methylphenyl)sulfonyl-4H-imidazol-2-amine
CID 139037505
1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216507
7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine
CID 102073509
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
CID 177217731
[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]-trimethylstannane
CID 10551253
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
5,6-bis(methoxymethyl)-3a,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-1H-isoindole
CID 102154471
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 10904713

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene?
The IUPAC name of (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene (CID 102459859) is (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene.
What is the SMILES notation for (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene?
The canonical SMILES for (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene is COCC1=CC[C@@H]2C[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C(C)=NC2(C)C.
What is the InChIKey of (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene?
The InChIKey is HPWOKNPZBNMLFN-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-14-6-10-18(11-7-14)26(23,24)22-15(2)21-20(3,4)17-9-8-16(13-25-5)19(22)12-17/h6-8,10-11,17,19H,9,12-13H2,1-5H3/t17-,19-/m1/s1.
What are the key properties of (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene?
(1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene has a molecular weight of 376.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-9-(methoxymethyl)-3,5,5-trimethyl-2-(4-methylphenyl)sulfonyl-2,4-diazabicyclo[4.3.1]deca-3,8-diene is sourced from PubChem (CID 102459859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).