[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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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).