N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide

C15H19FN2O4S — CID 118540682

IUPACN-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)F)c1O
InChIInChI=1S/C15H19FN2O4S/c1-14(2,3)13(20)18-10-7-6-9(8-17)12(11(10)19)23(21,22)15(4,5)16/h6-7,19H,1-5H3,(H,18,20)
InChIKeySGKXHTGLEDYHNF-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.73
Rot. Bonds3

About N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide

N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide (PubChem CID 118540682) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide
PubChem CID118540682
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC NameN-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)F)c1O
InChIInChI=1S/C15H19FN2O4S/c1-14(2,3)13(20)18-10-7-6-9(8-17)12(11(10)19)23(21,22)15(4,5)16/h6-7,19H,1-5H3,(H,18,20)
InChIKeySGKXHTGLEDYHNF-UHFFFAOYSA-N
XLogP2.73
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide (CID 118540682) is N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(C#N)c(S(=O)(=O)C(C)(C)F)c1O.
What is the InChIKey of N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide?
The InChIKey is SGKXHTGLEDYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-14(2,3)13(20)18-10-7-6-9(8-17)12(11(10)19)23(21,22)15(4,5)16/h6-7,19H,1-5H3,(H,18,20).
What are the key properties of N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide?
N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 342.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118540682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).