(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine

C25H22F3NO3S — CID 139051893

IUPAC(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine
SMILESCc1ccc(S(=O)(=O)N2C/C=C(/c3ccccc3)CO[C@@H](C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C25H22F3NO3S/c1-18-11-13-21(14-12-18)33(30,31)29-16-15-20(19-7-3-2-4-8-19)17-32-24(25(26,27)28)22-9-5-6-10-23(22)29/h2-15,24H,16-17H2,1H3/b20-15+/t24-/m1/s1
InChIKeyHXYHKYLDWXQDQS-NAENUDGNSA-N
MW473.52 g/mol
LogP5.91
Rot. Bonds3

About (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine

(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine (PubChem CID 139051893) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine.

Molecular Properties

Compound Name(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine
PubChem CID139051893
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine
SMILESCc1ccc(S(=O)(=O)N2C/C=C(/c3ccccc3)CO[C@@H](C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C25H22F3NO3S/c1-18-11-13-21(14-12-18)33(30,31)29-16-15-20(19-7-3-2-4-8-19)17-32-24(25(26,27)28)22-9-5-6-10-23(22)29/h2-15,24H,16-17H2,1H3/b20-15+/t24-/m1/s1
InChIKeyHXYHKYLDWXQDQS-NAENUDGNSA-N
XLogP5.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine?
The IUPAC name of (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine (CID 139051893) is (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine.
What is the SMILES notation for (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine?
The canonical SMILES for (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine is Cc1ccc(S(=O)(=O)N2C/C=C(/c3ccccc3)CO[C@@H](C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine?
The InChIKey is HXYHKYLDWXQDQS-NAENUDGNSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-18-11-13-21(14-12-18)33(30,31)29-16-15-20(19-7-3-2-4-8-19)17-32-24(25(26,27)28)22-9-5-6-10-23(22)29/h2-15,24H,16-17H2,1H3/b20-15+/t24-/m1/s1.
What are the key properties of (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine?
(3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine has a molecular weight of 473.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7R)-1-(4-methylphenyl)sulfonyl-4-phenyl-7-(trifluoromethyl)-5,7-dihydro-2H-6,1-benzoxazonine is sourced from PubChem (CID 139051893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).