3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine

C21H17F2NO3S — CID 22482344

IUPAC3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
SMILESCOc1ccc(S(=O)(=O)N2c3cc(F)ccc3-c3cc(F)ccc3C2C)cc1
InChIInChI=1S/C21H17F2NO3S/c1-13-18-9-3-14(22)11-20(18)19-10-4-15(23)12-21(19)24(13)28(25,26)17-7-5-16(27-2)6-8-17/h3-13H,1-2H3
InChIKeyOQWFHXIAPVZBMI-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.91
Rot. Bonds3

About 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine

3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine (PubChem CID 22482344) has the molecular formula C21H17F2NO3S and a molecular weight of 401.43 g/mol. Its IUPAC name is 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine.

Molecular Properties

Compound Name3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
PubChem CID22482344
Molecular FormulaC21H17F2NO3S
Molecular Weight401.43 g/mol
Exact Mass401.09
IUPAC Name3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
SMILESCOc1ccc(S(=O)(=O)N2c3cc(F)ccc3-c3cc(F)ccc3C2C)cc1
InChIInChI=1S/C21H17F2NO3S/c1-13-18-9-3-14(22)11-20(18)19-10-4-15(23)12-21(19)24(13)28(25,26)17-7-5-16(27-2)6-8-17/h3-13H,1-2H3
InChIKeyOQWFHXIAPVZBMI-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine?
The IUPAC name of 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine (CID 22482344) is 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine.
What is the SMILES notation for 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine?
The canonical SMILES for 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine is COc1ccc(S(=O)(=O)N2c3cc(F)ccc3-c3cc(F)ccc3C2C)cc1.
What is the InChIKey of 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine?
The InChIKey is OQWFHXIAPVZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3S/c1-13-18-9-3-14(22)11-20(18)19-10-4-15(23)12-21(19)24(13)28(25,26)17-7-5-16(27-2)6-8-17/h3-13H,1-2H3.
What are the key properties of 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine?
3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine has a molecular weight of 401.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine is sourced from PubChem (CID 22482344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).