(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene

C21H23NO3S — CID 44607494

IUPAC(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
SMILESCc1ccc(S(=O)(=O)N2C=C[C@@]3(COCc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-7-9-20(10-8-17)26(23,24)22-12-11-21(13-19(21)14-22)16-25-15-18-5-3-2-4-6-18/h2-12,19H,13-16H2,1H3/t19-,21-/m0/s1
InChIKeyVKJBKQKLCFSABB-FPOVZHCZSA-N
MW369.49 g/mol
LogP3.74
Rot. Bonds6

About (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene

(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene (PubChem CID 44607494) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
PubChem CID44607494
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
SMILESCc1ccc(S(=O)(=O)N2C=C[C@@]3(COCc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C21H23NO3S/c1-17-7-9-20(10-8-17)26(23,24)22-12-11-21(13-19(21)14-22)16-25-15-18-5-3-2-4-6-18/h2-12,19H,13-16H2,1H3/t19-,21-/m0/s1
InChIKeyVKJBKQKLCFSABB-FPOVZHCZSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
CID 10672351
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
(1R,6R)-6-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]hept-4-ene
CID 132521844
benzyl N-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]carbamate
CID 129319543
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene?
The IUPAC name of (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene (CID 44607494) is (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene is Cc1ccc(S(=O)(=O)N2C=C[C@@]3(COCc4ccccc4)C[C@H]3C2)cc1.
What is the InChIKey of (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene?
The InChIKey is VKJBKQKLCFSABB-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-17-7-9-20(10-8-17)26(23,24)22-12-11-21(13-19(21)14-22)16-25-15-18-5-3-2-4-6-18/h2-12,19H,13-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene?
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene has a molecular weight of 369.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 44607494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).