4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide

C21H26N2O6S — CID 26561486

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H26N2O6S/c1-2-27-17-8-6-16(7-9-17)23-21(24)5-3-12-22-30(25,26)18-10-11-19-20(15-18)29-14-4-13-28-19/h6-11,15,22H,2-5,12-14H2,1H3,(H,23,24)
InChIKeyCMDUXVKECQFTJH-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.94
Rot. Bonds9

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide (PubChem CID 26561486) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
PubChem CID26561486
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H26N2O6S/c1-2-27-17-8-6-16(7-9-17)23-21(24)5-3-12-22-30(25,26)18-10-11-19-20(15-18)29-14-4-13-28-19/h6-11,15,22H,2-5,12-14H2,1H3,(H,23,24)
InChIKeyCMDUXVKECQFTJH-UHFFFAOYSA-N
XLogP2.94
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-(4-ethoxyphenyl)-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 9410697
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
CID 3417972
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide (CID 26561486) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide is CCOc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide?
The InChIKey is CMDUXVKECQFTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-2-27-17-8-6-16(7-9-17)23-21(24)5-3-12-22-30(25,26)18-10-11-19-20(15-18)29-14-4-13-28-19/h6-11,15,22H,2-5,12-14H2,1H3,(H,23,24).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide has a molecular weight of 434.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide is sourced from PubChem (CID 26561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).