[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate

C27H28FNO4S — CID 22482317

IUPAC[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate
SMILESCCC1c2cc(F)ccc2-c2ccccc2N1S(=O)(=O)c1ccc(OC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C27H28FNO4S/c1-5-24-23-16-18(28)10-15-21(23)22-8-6-7-9-25(22)29(24)34(31,32)20-13-11-19(12-14-20)33-26(30)17-27(2,3)4/h6-16,24H,5,17H2,1-4H3
InChIKeyDFJVZJOGGJZAGG-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.49
Rot. Bonds5

About [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate

[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 22482317) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate
PubChem CID22482317
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate
SMILESCCC1c2cc(F)ccc2-c2ccccc2N1S(=O)(=O)c1ccc(OC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C27H28FNO4S/c1-5-24-23-16-18(28)10-15-21(23)22-8-6-7-9-25(22)29(24)34(31,32)20-13-11-19(12-14-20)33-26(30)17-27(2,3)4/h6-16,24H,5,17H2,1-4H3
InChIKeyDFJVZJOGGJZAGG-UHFFFAOYSA-N
XLogP6.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-ethyl-8-fluoro-2-phenyl-6H-phenanthridin-5-yl)sulfonyl]phenol
CID 10366948
4-[(6-ethyl-9-methyl-6H-phenanthridin-5-yl)sulfonyl]phenol
CID 11740455
[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate
CID 69223484
8-fluoro-5-(3-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
CID 22482265
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
5-ethyl-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
CID 68579644
1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone
CID 10413774
2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetamide
CID 143492304
(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
CID 20782184
3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
CID 22482344

Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate (CID 22482317) is [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate is CCC1c2cc(F)ccc2-c2ccccc2N1S(=O)(=O)c1ccc(OC(=O)CC(C)(C)C)cc1.
What is the InChIKey of [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is DFJVZJOGGJZAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-5-24-23-16-18(28)10-15-21(23)22-8-6-7-9-25(22)29(24)34(31,32)20-13-11-19(12-14-20)33-26(30)17-27(2,3)4/h6-16,24H,5,17H2,1-4H3.
What are the key properties of [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate?
[4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 481.59 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-ethyl-8-fluoro-6H-phenanthridin-5-yl)sulfonyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 22482317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).