2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C17H14F5NO4S — CID 122422463

IUPAC2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C17H14F5NO4S/c1-9-7-13(15(24)23-28(2,25)26)14(18)8-12(9)10-3-5-11(6-4-10)27-17(21,22)16(19)20/h3-8,16H,1-2H3,(H,23,24)
InChIKeyUPONNGJWVDEDCZ-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.73
Rot. Bonds6

About 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 122422463) has the molecular formula C17H14F5NO4S and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID122422463
Molecular FormulaC17H14F5NO4S
Molecular Weight423.36 g/mol
Exact Mass423.06
IUPAC Name2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C17H14F5NO4S/c1-9-7-13(15(24)23-28(2,25)26)14(18)8-12(9)10-3-5-11(6-4-10)27-17(21,22)16(19)20/h3-8,16H,1-2H3,(H,23,24)
InChIKeyUPONNGJWVDEDCZ-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 122422463) is 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is UPONNGJWVDEDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO4S/c1-9-7-13(15(24)23-28(2,25)26)14(18)8-12(9)10-3-5-11(6-4-10)27-17(21,22)16(19)20/h3-8,16H,1-2H3,(H,23,24).
What are the key properties of 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 423.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 122422463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).