7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole

C24H22N2O3S — CID 126672322

IUPAC7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)c3cc4nc(-c5ccccc5)oc4cc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-16-9-11-18(12-10-16)30(27,28)26-15-24(2,3)19-13-20-22(14-21(19)26)29-23(25-20)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
InChIKeyZBHIVJMXRLAXHA-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.29
Rot. Bonds3

About 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole

7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole (PubChem CID 126672322) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole
PubChem CID126672322
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)c3cc4nc(-c5ccccc5)oc4cc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-16-9-11-18(12-10-16)30(27,28)26-15-24(2,3)19-13-20-22(14-21(19)26)29-23(25-20)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
InChIKeyZBHIVJMXRLAXHA-UHFFFAOYSA-N
XLogP5.29
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole (CID 126672322) is 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole is Cc1ccc(S(=O)(=O)N2CC(C)(C)c3cc4nc(-c5ccccc5)oc4cc32)cc1.
What is the InChIKey of 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole?
The InChIKey is ZBHIVJMXRLAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-16-9-11-18(12-10-16)30(27,28)26-15-24(2,3)19-13-20-22(14-21(19)26)29-23(25-20)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3.
What are the key properties of 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole?
7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole has a molecular weight of 418.52 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-(4-methylphenyl)sulfonyl-2-phenyl-6H-pyrrolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 126672322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).