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

C22H22N2O6S — CID 56587383

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESO=C1NC(=O)c2cc(S(=O)(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)ccc21
InChIInChI=1S/C22H22N2O6S/c25-20-16-5-4-15(12-17(16)21(26)24-20)31(27,28)23-13-22(7-1-2-8-22)14-3-6-18-19(11-14)30-10-9-29-18/h3-6,11-12,23H,1-2,7-10,13H2,(H,24,25,26)
InChIKeyXBKDLCVTNIUHQM-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.13
Rot. Bonds5

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

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 56587383) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide
PubChem CID56587383
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESO=C1NC(=O)c2cc(S(=O)(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)ccc21
InChIInChI=1S/C22H22N2O6S/c25-20-16-5-4-15(12-17(16)21(26)24-20)31(27,28)23-13-22(7-1-2-8-22)14-3-6-18-19(11-14)30-10-9-29-18/h3-6,11-12,23H,1-2,7-10,13H2,(H,24,25,26)
InChIKeyXBKDLCVTNIUHQM-UHFFFAOYSA-N
XLogP2.13
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]furan-2-sulfonamide
CID 136534230
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-1,3-dioxoisoindole-5-sulfonamide
CID 56561897
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3,4-dihydronaphthalene-2-sulfonamide
CID 16575072
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113090860
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopropanamine
CID 62594065
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
CID 62596832
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113090862
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide (CID 56587383) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide is O=C1NC(=O)c2cc(S(=O)(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)ccc21.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is XBKDLCVTNIUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c25-20-16-5-4-15(12-17(16)21(26)24-20)31(27,28)23-13-22(7-1-2-8-22)14-3-6-18-19(11-14)30-10-9-29-18/h3-6,11-12,23H,1-2,7-10,13H2,(H,24,25,26).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 442.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 56587383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).