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

C22H26N2O5S — CID 24637640

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O5S/c25-22(24-18-8-7-16-4-1-5-17(16)14-18)6-2-11-23-30(26,27)19-9-10-20-21(15-19)29-13-3-12-28-20/h7-10,14-15,23H,1-6,11-13H2,(H,24,25)
InChIKeyRXENDYKASDELKR-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.03
Rot. Bonds7

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide (PubChem CID 24637640) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
PubChem CID24637640
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H26N2O5S/c25-22(24-18-8-7-16-4-1-5-17(16)14-18)6-2-11-23-30(26,27)19-9-10-20-21(15-19)29-13-3-12-28-20/h7-10,14-15,23H,1-6,11-13H2,(H,24,25)
InChIKeyRXENDYKASDELKR-UHFFFAOYSA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9171843
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
CID 55691896
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-methylsulfanylphenyl)propanamide
CID 27365344
N-(1-acetyl-2,3-dihydroindol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30992917
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55620065

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide (CID 24637640) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide?
The InChIKey is RXENDYKASDELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-22(24-18-8-7-16-4-1-5-17(16)14-18)6-2-11-23-30(26,27)19-9-10-20-21(15-19)29-13-3-12-28-20/h7-10,14-15,23H,1-6,11-13H2,(H,24,25).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide has a molecular weight of 430.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide is sourced from PubChem (CID 24637640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).