(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C21H19F3N2O6S — CID 42972090

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19F3N2O6S/c1-12(2)17(25-33(30,31)14-7-5-6-13(10-14)21(22,23)24)20(29)32-11-26-18(27)15-8-3-4-9-16(15)19(26)28/h3-10,12,17,25H,11H2,1-2H3
InChIKeyWNIFCGOQKHBELS-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.81
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 42972090) has the molecular formula C21H19F3N2O6S and a molecular weight of 484.45 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID42972090
Molecular FormulaC21H19F3N2O6S
Molecular Weight484.45 g/mol
Exact Mass484.09
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19F3N2O6S/c1-12(2)17(25-33(30,31)14-7-5-6-13(10-14)21(22,23)24)20(29)32-11-26-18(27)15-8-3-4-9-16(15)19(26)28/h3-10,12,17,25H,11H2,1-2H3
InChIKeyWNIFCGOQKHBELS-UHFFFAOYSA-N
XLogP2.81
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
CID 4650761
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 51582183
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 3433708
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 41114940
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 86813747
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 98363959
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[2-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzamide;methane
CID 158852319
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 4786599
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 42972090) is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is WNIFCGOQKHBELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O6S/c1-12(2)17(25-33(30,31)14-7-5-6-13(10-14)21(22,23)24)20(29)32-11-26-18(27)15-8-3-4-9-16(15)19(26)28/h3-10,12,17,25H,11H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 484.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 42972090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).