N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide

C21H14N4O5S — CID 56560913

IUPACN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H14N4O5S/c1-12-9-14(30-21-13(11-22)3-2-8-23-21)4-7-18(12)25-31(28,29)15-5-6-16-17(10-15)20(27)24-19(16)26/h2-10,25H,1H3,(H,24,26,27)
InChIKeyCMXOFRHATBNCCP-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.74
Rot. Bonds5

About N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 56560913) has the molecular formula C21H14N4O5S and a molecular weight of 434.43 g/mol. Its IUPAC name is N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide
PubChem CID56560913
Molecular FormulaC21H14N4O5S
Molecular Weight434.43 g/mol
Exact Mass434.07
IUPAC NameN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H14N4O5S/c1-12-9-14(30-21-13(11-22)3-2-8-23-21)4-7-18(12)25-31(28,29)15-5-6-16-17(10-15)20(27)24-19(16)26/h2-10,25H,1H3,(H,24,26,27)
InChIKeyCMXOFRHATBNCCP-UHFFFAOYSA-N
XLogP2.74
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 60532096
5-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-methylbenzenesulfonamide
CID 55896349
3-chloro-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-methylbenzenesulfonamide
CID 60532048
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-8-fluoroquinoline-5-sulfonamide
CID 60532006
5-(tert-butylsulfamoyl)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-methylbenzamide
CID 55763912
N-(2-methylphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 95234534
N-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820383
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
CID 46428401
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4,4,4-trifluorobutanamide
CID 122142915
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-propan-2-yloxybenzamide
CID 46428427
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 167915628
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide (CID 56560913) is N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide is Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is CMXOFRHATBNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5S/c1-12-9-14(30-21-13(11-22)3-2-8-23-21)4-7-18(12)25-31(28,29)15-5-6-16-17(10-15)20(27)24-19(16)26/h2-10,25H,1H3,(H,24,26,27).
What are the key properties of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide?
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 434.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 56560913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).