N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide

C21H17N3O6S — CID 56582665

IUPACN-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCOc1cc(C)ccc1Oc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cn1
InChIInChI=1S/C21H17N3O6S/c1-12-3-7-17(18(9-12)29-2)30-19-8-4-13(11-22-19)24-31(27,28)14-5-6-15-16(10-14)21(26)23-20(15)25/h3-11,24H,1-2H3,(H,23,25,26)
InChIKeyVDWKGMKAJFHIDV-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.88
Rot. Bonds6

About N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide

N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 56582665) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide
PubChem CID56582665
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC NameN-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCOc1cc(C)ccc1Oc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cn1
InChIInChI=1S/C21H17N3O6S/c1-12-3-7-17(18(9-12)29-2)30-19-8-4-13(11-22-19)24-31(27,28)14-5-6-15-16(10-14)21(26)23-20(15)25/h3-11,24H,1-2H3,(H,23,25,26)
InChIKeyVDWKGMKAJFHIDV-UHFFFAOYSA-N
XLogP2.88
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.88
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

1-N-cyclopropyl-4-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]benzene-1,4-disulfonamide
CID 55895850
N-[6-(2,5-dimethylphenoxy)-3-pyridinyl]benzenesulfonamide
CID 42878477
2-(4-fluorophenyl)sulfonyl-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]propanamide
CID 55930463
N-[6-(2,5-dimethylphenoxy)-3-pyridinyl]-2-methylbenzenesulfonamide
CID 42691246
N-[6-(2-methoxy-5-methylanilino)-3-pyridinyl]-3,4-dimethylbenzenesulfonamide
CID 113019808
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]propanamide
CID 55939550
N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzenesulfonamide
CID 1244571
N-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820442
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]acetamide
CID 55675008
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 166204034
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide (CID 56582665) is N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide is COc1cc(C)ccc1Oc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cn1.
What is the InChIKey of N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is VDWKGMKAJFHIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-12-3-7-17(18(9-12)29-2)30-19-8-4-13(11-22-19)24-31(27,28)14-5-6-15-16(10-14)21(26)23-20(15)25/h3-11,24H,1-2H3,(H,23,25,26).
What are the key properties of N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide?
N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 439.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 56582665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).