2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide

C25H31N3O5S — CID 71944254

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C25H31N3O5S/c1-18(2)24(25(29)26-12-5-13-28-14-11-19-7-3-4-8-21(19)28)27-34(30,31)20-9-10-22-23(17-20)33-16-6-15-32-22/h3-4,7-11,14,17-18,24,27H,5-6,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyIPPAJNUOYUEMPH-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.31
Rot. Bonds9

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide (PubChem CID 71944254) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide
PubChem CID71944254
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C25H31N3O5S/c1-18(2)24(25(29)26-12-5-13-28-14-11-19-7-3-4-8-21(19)28)27-34(30,31)20-9-10-22-23(17-20)33-16-6-15-32-22/h3-4,7-11,14,17-18,24,27H,5-6,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyIPPAJNUOYUEMPH-UHFFFAOYSA-N
XLogP3.31
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide 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

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 29261526
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide (CID 71944254) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCCn1ccc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide?
The InChIKey is IPPAJNUOYUEMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18(2)24(25(29)26-12-5-13-28-14-11-19-7-3-4-8-21(19)28)27-34(30,31)20-9-10-22-23(17-20)33-16-6-15-32-22/h3-4,7-11,14,17-18,24,27H,5-6,12-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide has a molecular weight of 485.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-indol-1-ylpropyl)-3-methylbutanamide is sourced from PubChem (CID 71944254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).