(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine

C26H27NO3S — CID 101470149

IUPAC(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine
SMILESCc1ccc(S(=O)(=O)N2c3cc(-c4ccccc4)ccc3O[C@@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C26H27NO3S/c1-19-12-15-22(16-13-19)31(28,29)27-23-10-6-3-7-11-25(23)30-26-17-14-21(18-24(26)27)20-8-4-2-5-9-20/h2,4-5,8-9,12-18,23,25H,3,6-7,10-11H2,1H3/t23-,25-/m1/s1
InChIKeyDBSBZTFPFCPBOD-ILBGXUMGSA-N
MW433.57 g/mol
LogP5.95
Rot. Bonds3

About (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine

(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine (PubChem CID 101470149) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine.

Molecular Properties

Compound Name(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine
PubChem CID101470149
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine
SMILESCc1ccc(S(=O)(=O)N2c3cc(-c4ccccc4)ccc3O[C@@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C26H27NO3S/c1-19-12-15-22(16-13-19)31(28,29)27-23-10-6-3-7-11-25(23)30-26-17-14-21(18-24(26)27)20-8-4-2-5-9-20/h2,4-5,8-9,12-18,23,25H,3,6-7,10-11H2,1H3/t23-,25-/m1/s1
InChIKeyDBSBZTFPFCPBOD-ILBGXUMGSA-N
XLogP5.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine
CID 101470145
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
(2S,3R,5aR,9aR)-3-bromo-5-(4-methylphenyl)sulfonyl-2-phenyl-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b][1,4]oxazepine
CID 71560607
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
(11S,15S)-10-(4-methylphenyl)sulfonyl-1,10-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraene
CID 132574425

Frequently Asked Questions

What is the IUPAC name of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine?
The IUPAC name of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine (CID 101470149) is (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine.
What is the SMILES notation for (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine?
The canonical SMILES for (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine is Cc1ccc(S(=O)(=O)N2c3cc(-c4ccccc4)ccc3O[C@@H]3CCCCC[C@H]32)cc1.
What is the InChIKey of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine?
The InChIKey is DBSBZTFPFCPBOD-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-19-12-15-22(16-13-19)31(28,29)27-23-10-6-3-7-11-25(23)30-26-17-14-21(18-24(26)27)20-8-4-2-5-9-20/h2,4-5,8-9,12-18,23,25H,3,6-7,10-11H2,1H3/t23-,25-/m1/s1.
What are the key properties of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine?
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine has a molecular weight of 433.57 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine is sourced from PubChem (CID 101470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).