N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide

C19H18N2O6S — CID 56561897

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O6S/c1-19(2,11-3-6-15-16(9-11)27-8-7-26-15)21-28(24,25)12-4-5-13-14(10-12)18(23)20-17(13)22/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,22,23)
InChIKeyJTZJLBHTHIFFJR-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.55
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 56561897) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide
PubChem CID56561897
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O6S/c1-19(2,11-3-6-15-16(9-11)27-8-7-26-15)21-28(24,25)12-4-5-13-14(10-12)18(23)20-17(13)22/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,22,23)
InChIKeyJTZJLBHTHIFFJR-UHFFFAOYSA-N
XLogP1.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113091712
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide
CID 56587383
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 39388201
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-5-ethylthiophene-2-sulfonamide
CID 56511437
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-methoxy-2-methylbenzenesulfonamide
CID 113091653
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 56511564
N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 64555652
N-[2-methyl-1-(4-methylphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110601733
1,3-dioxo-N-(2,4,6-trimethylphenyl)isoindole-5-sulfonamide
CID 98986189
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107868265
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide (CID 56561897) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide is CC(C)(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is JTZJLBHTHIFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-19(2,11-3-6-15-16(9-11)27-8-7-26-15)21-28(24,25)12-4-5-13-14(10-12)18(23)20-17(13)22/h3-6,9-10,21H,7-8H2,1-2H3,(H,20,22,23).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 402.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 56561897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).