(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole

C22H25NO3S — CID 135054485

IUPAC(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@H](c4ccccc4)OC(C)(C)[C@@H]3C2)cc1
InChIInChI=1S/C22H25NO3S/c1-16-9-11-19(12-10-16)27(24,25)23-14-18-13-21(17-7-5-4-6-8-17)26-22(2,3)20(18)15-23/h4-13,20-21H,14-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyPGALGLDYRUHORJ-RTWAWAEBSA-N
MW383.51 g/mol
LogP4.09
Rot. Bonds3

About (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole

(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole (PubChem CID 135054485) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
PubChem CID135054485
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@H](c4ccccc4)OC(C)(C)[C@@H]3C2)cc1
InChIInChI=1S/C22H25NO3S/c1-16-9-11-19(12-10-16)27(24,25)23-14-18-13-21(17-7-5-4-6-8-17)26-22(2,3)20(18)15-23/h4-13,20-21H,14-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyPGALGLDYRUHORJ-RTWAWAEBSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole (CID 135054485) is (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole is Cc1ccc(S(=O)(=O)N2CC3=C[C@@H](c4ccccc4)OC(C)(C)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole?
The InChIKey is PGALGLDYRUHORJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-16-9-11-19(12-10-16)27(24,25)23-14-18-13-21(17-7-5-4-6-8-17)26-22(2,3)20(18)15-23/h4-13,20-21H,14-15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole?
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole has a molecular weight of 383.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole is sourced from PubChem (CID 135054485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).