N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide

C23H14F3N3O4S — CID 118204746

IUPACN-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3C2=O)c1
InChIInChI=1S/C23H14F3N3O4S/c24-23(25,26)16-7-9-17(10-8-16)34(32,33)28-19-6-2-5-18-20(19)22(31)29(21(18)30)13-15-4-1-3-14(11-15)12-27/h1-11,28H,13H2
InChIKeyNOMTYIQWLUAQSJ-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.17
Rot. Bonds5

About N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 118204746) has the molecular formula C23H14F3N3O4S and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID118204746
Molecular FormulaC23H14F3N3O4S
Molecular Weight485.44 g/mol
Exact Mass485.07
IUPAC NameN-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3C2=O)c1
InChIInChI=1S/C23H14F3N3O4S/c24-23(25,26)16-7-9-17(10-8-16)34(32,33)28-19-6-2-5-18-20(19)22(31)29(21(18)30)13-15-4-1-3-14(11-15)12-27/h1-11,28H,13H2
InChIKeyNOMTYIQWLUAQSJ-UHFFFAOYSA-N
XLogP4.17
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204961
4-chloro-N-[7-chloro-2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonamide
CID 162572010
N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 118204685
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312
3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 61146244
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile
CID 22337033
3-cyano-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8844377
4-chloro-N-[7-chloro-2-[(1-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 118204867
N-(3-chlorophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 17016382
3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694474
3-cyano-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]benzenesulfonamide
CID 35543957

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 118204746) is N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide is N#Cc1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3C2=O)c1.
What is the InChIKey of N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NOMTYIQWLUAQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O4S/c24-23(25,26)16-7-9-17(10-8-16)34(32,33)28-19-6-2-5-18-20(19)22(31)29(21(18)30)13-15-4-1-3-14(11-15)12-27/h1-11,28H,13H2.
What are the key properties of N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 485.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118204746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).