2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide

C20H17F3N2O6S — CID 15528180

IUPAC2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide
SMILESCOC1=CC(=O)c2c(CCNC(=O)C(F)(F)F)cn(S(=O)(=O)c3ccc(C)cc3)c2C1=O
InChIInChI=1S/C20H17F3N2O6S/c1-11-3-5-13(6-4-11)32(29,30)25-10-12(7-8-24-19(28)20(21,22)23)16-14(26)9-15(31-2)18(27)17(16)25/h3-6,9-10H,7-8H2,1-2H3,(H,24,28)
InChIKeyGMSUEDOZKJPNLM-UHFFFAOYSA-N
MW470.43 g/mol
LogP2.16
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide (PubChem CID 15528180) has the molecular formula C20H17F3N2O6S and a molecular weight of 470.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide
PubChem CID15528180
Molecular FormulaC20H17F3N2O6S
Molecular Weight470.43 g/mol
Exact Mass470.08
IUPAC Name2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide
SMILESCOC1=CC(=O)c2c(CCNC(=O)C(F)(F)F)cn(S(=O)(=O)c3ccc(C)cc3)c2C1=O
InChIInChI=1S/C20H17F3N2O6S/c1-11-3-5-13(6-4-11)32(29,30)25-10-12(7-8-24-19(28)20(21,22)23)16-14(26)9-15(31-2)18(27)17(16)25/h3-6,9-10H,7-8H2,1-2H3,(H,24,28)
InChIKeyGMSUEDOZKJPNLM-UHFFFAOYSA-N
XLogP2.16
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]carbamate
CID 10837008
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592680
N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 102308505
10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
CID 70878629
N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide
CID 122684778
2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
CID 101334421
2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
CID 11595914
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide (CID 15528180) is 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide is COC1=CC(=O)c2c(CCNC(=O)C(F)(F)F)cn(S(=O)(=O)c3ccc(C)cc3)c2C1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide?
The InChIKey is GMSUEDOZKJPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O6S/c1-11-3-5-13(6-4-11)32(29,30)25-10-12(7-8-24-19(28)20(21,22)23)16-14(26)9-15(31-2)18(27)17(16)25/h3-6,9-10H,7-8H2,1-2H3,(H,24,28).
What are the key properties of 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide has a molecular weight of 470.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[6-methoxy-1-(4-methylphenyl)sulfonyl-4,7-dioxoindol-3-yl]ethyl]acetamide is sourced from PubChem (CID 15528180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).