3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide

C22H21FN2O4S — CID 11396239

IUPAC3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3cc(C=O)ccc23)cc1
InChIInChI=1S/C22H21FN2O4S/c1-22(2,14-23)21(27)24-17-7-9-18(10-8-17)25-30(28,29)20-5-3-4-16-12-15(13-26)6-11-19(16)20/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyHEHIMGQXJAOXTF-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.39
Rot. Bonds7

About 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide

3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide (PubChem CID 11396239) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
PubChem CID11396239
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3cc(C=O)ccc23)cc1
InChIInChI=1S/C22H21FN2O4S/c1-22(2,14-23)21(27)24-17-7-9-18(10-8-17)25-30(28,29)20-5-3-4-16-12-15(13-26)6-11-19(16)20/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyHEHIMGQXJAOXTF-UHFFFAOYSA-N
XLogP4.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide (CID 11396239) is 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide is CC(C)(CF)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3cc(C=O)ccc23)cc1.
What is the InChIKey of 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
The InChIKey is HEHIMGQXJAOXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-22(2,14-23)21(27)24-17-7-9-18(10-8-17)25-30(28,29)20-5-3-4-16-12-15(13-26)6-11-19(16)20/h3-13,25H,14H2,1-2H3,(H,24,27).
What are the key properties of 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide?
3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide has a molecular weight of 428.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 11396239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).