2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide

C19H14F3N3O5S — CID 43043205

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccccc1SCC(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H14F3N3O5S/c1-10(16(26)23-12-6-2-3-8-14(12)31-9-19(20,21)22)24-17(27)11-5-4-7-13(25(29)30)15(11)18(24)28/h2-8,10H,9H2,1H3,(H,23,26)
InChIKeyDNOWOZPPWBIQDW-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.87
Rot. Bonds6

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide (PubChem CID 43043205) has the molecular formula C19H14F3N3O5S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
PubChem CID43043205
Molecular FormulaC19H14F3N3O5S
Molecular Weight453.40 g/mol
Exact Mass453.06
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccccc1SCC(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H14F3N3O5S/c1-10(16(26)23-12-6-2-3-8-14(12)31-9-19(20,21)22)24-17(27)11-5-4-7-13(25(29)30)15(11)18(24)28/h2-8,10H,9H2,1H3,(H,23,26)
InChIKeyDNOWOZPPWBIQDW-UHFFFAOYSA-N
XLogP3.87
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
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N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
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CID 55538037
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55765577
ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336793
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide (CID 43043205) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide is CC(C(=O)Nc1ccccc1SCC(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
The InChIKey is DNOWOZPPWBIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5S/c1-10(16(26)23-12-6-2-3-8-14(12)31-9-19(20,21)22)24-17(27)11-5-4-7-13(25(29)30)15(11)18(24)28/h2-8,10H,9H2,1H3,(H,23,26).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide has a molecular weight of 453.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 43043205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).