3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide

C23H25N3O7S — CID 55691896

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(N2C(=O)CCCC2=O)cc1
InChIInChI=1S/C23H25N3O7S/c27-21(25-16-5-7-17(8-6-16)26-22(28)3-1-4-23(26)29)11-12-24-34(30,31)18-9-10-19-20(15-18)33-14-2-13-32-19/h5-10,15,24H,1-4,11-14H2,(H,25,27)
InChIKeyPCWBGKVPDRKJGU-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.20
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide (PubChem CID 55691896) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
PubChem CID55691896
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(N2C(=O)CCCC2=O)cc1
InChIInChI=1S/C23H25N3O7S/c27-21(25-16-5-7-17(8-6-16)26-22(28)3-1-4-23(26)29)11-12-24-34(30,31)18-9-10-19-20(15-18)33-14-2-13-32-19/h5-10,15,24H,1-4,11-14H2,(H,25,27)
InChIKeyPCWBGKVPDRKJGU-UHFFFAOYSA-N
XLogP2.20
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.20
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-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55597218
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
CID 3417972
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide (CID 55691896) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(N2C(=O)CCCC2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide?
The InChIKey is PCWBGKVPDRKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c27-21(25-16-5-7-17(8-6-16)26-22(28)3-1-4-23(26)29)11-12-24-34(30,31)18-9-10-19-20(15-18)33-14-2-13-32-19/h5-10,15,24H,1-4,11-14H2,(H,25,27).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide has a molecular weight of 487.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 55691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).