N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide

C21H20F7NO5S2 — CID 90100115

IUPACN-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
SMILESCC(C)(CCNC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO5S2/c1-19(2,36(33,34)15-9-13(21(26,27)28)8-14(22)11-15)6-7-29-18(30)16-5-4-12(20(23,24)25)10-17(16)35(3,31)32/h4-5,8-11H,6-7H2,1-3H3,(H,29,30)
InChIKeyWASBPRUKHKKNJZ-UHFFFAOYSA-N
MW563.51 g/mol
LogP4.64
Rot. Bonds7

About N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide

N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide (PubChem CID 90100115) has the molecular formula C21H20F7NO5S2 and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
PubChem CID90100115
Molecular FormulaC21H20F7NO5S2
Molecular Weight563.51 g/mol
Exact Mass563.07
IUPAC NameN-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
SMILESCC(C)(CCNC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO5S2/c1-19(2,36(33,34)15-9-13(21(26,27)28)8-14(22)11-15)6-7-29-18(30)16-5-4-12(20(23,24)25)10-17(16)35(3,31)32/h4-5,8-11H,6-7H2,1-3H3,(H,29,30)
InChIKeyWASBPRUKHKKNJZ-UHFFFAOYSA-N
XLogP4.64
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide (CID 90100115) is N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide is CC(C)(CCNC(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide?
The InChIKey is WASBPRUKHKKNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7NO5S2/c1-19(2,36(33,34)15-9-13(21(26,27)28)8-14(22)11-15)6-7-29-18(30)16-5-4-12(20(23,24)25)10-17(16)35(3,31)32/h4-5,8-11H,6-7H2,1-3H3,(H,29,30).
What are the key properties of N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide?
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide has a molecular weight of 563.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).