3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide

C25H23FN4O4S — CID 16728156

IUPAC3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C25H23FN4O4S/c1-25(2,16-26)24(31)27-19-9-6-10-20(15-19)30-35(32,33)21-13-11-17(12-14-21)22-28-23(34-29-22)18-7-4-3-5-8-18/h3-15,30H,16H2,1-2H3,(H,27,31)
InChIKeyBAKWQRQKNNOBFV-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.14
Rot. Bonds8

About 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide

3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide (PubChem CID 16728156) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide.

Molecular Properties

Compound Name3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
PubChem CID16728156
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc(-c4ccccc4)n3)cc2)c1
InChIInChI=1S/C25H23FN4O4S/c1-25(2,16-26)24(31)27-19-9-6-10-20(15-19)30-35(32,33)21-13-11-17(12-14-21)22-28-23(34-29-22)18-7-4-3-5-8-18/h3-15,30H,16H2,1-2H3,(H,27,31)
InChIKeyBAKWQRQKNNOBFV-UHFFFAOYSA-N
XLogP5.14
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide?
The IUPAC name of 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide (CID 16728156) is 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide.
What is the SMILES notation for 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide?
The canonical SMILES for 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide is CC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc(-c4ccccc4)n3)cc2)c1.
What is the InChIKey of 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide?
The InChIKey is BAKWQRQKNNOBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-25(2,16-26)24(31)27-19-9-6-10-20(15-19)30-35(32,33)21-13-11-17(12-14-21)22-28-23(34-29-22)18-7-4-3-5-8-18/h3-15,30H,16H2,1-2H3,(H,27,31).
What are the key properties of 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide?
3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide has a molecular weight of 494.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide is sourced from PubChem (CID 16728156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).