2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide

C25H21F3N2O6S2 — CID 24769087

IUPAC2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)Cc1cc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O6S2/c1-16(2)38(34,35)30-24(31)12-17-10-19(25(26,27)28)14-20(11-17)36-23-9-8-22(13-18(23)15-29)37(32,33)21-6-4-3-5-7-21/h3-11,13-14,16H,12H2,1-2H3,(H,30,31)
InChIKeyIZSQWFPTSXLQFJ-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.60
Rot. Bonds8

About 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide

2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide (PubChem CID 24769087) has the molecular formula C25H21F3N2O6S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide
PubChem CID24769087
Molecular FormulaC25H21F3N2O6S2
Molecular Weight566.58 g/mol
Exact Mass566.08
IUPAC Name2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)NC(=O)Cc1cc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O6S2/c1-16(2)38(34,35)30-24(31)12-17-10-19(25(26,27)28)14-20(11-17)36-23-9-8-22(13-18(23)15-29)37(32,33)21-6-4-3-5-7-21/h3-11,13-14,16H,12H2,1-2H3,(H,30,31)
InChIKeyIZSQWFPTSXLQFJ-UHFFFAOYSA-N
XLogP4.60
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide?
The IUPAC name of 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide (CID 24769087) is 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide.
What is the SMILES notation for 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide?
The canonical SMILES for 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)NC(=O)Cc1cc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide?
The InChIKey is IZSQWFPTSXLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O6S2/c1-16(2)38(34,35)30-24(31)12-17-10-19(25(26,27)28)14-20(11-17)36-23-9-8-22(13-18(23)15-29)37(32,33)21-6-4-3-5-7-21/h3-11,13-14,16H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide?
2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide has a molecular weight of 566.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 24769087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).