4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide

C25H26N2O6S — CID 55952295

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide
SMILESCc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H26N2O6S/c1-18-5-2-3-6-22(18)33-16-13-26-25(28)19-7-9-20(10-8-19)27-34(29,30)21-11-12-23-24(17-21)32-15-4-14-31-23/h2-3,5-12,17,27H,4,13-16H2,1H3,(H,26,28)
InChIKeyRQHHZEFYCDACLR-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.77
Rot. Bonds8

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide (PubChem CID 55952295) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide
PubChem CID55952295
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide
SMILESCc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H26N2O6S/c1-18-5-2-3-6-22(18)33-16-13-26-25(28)19-7-9-20(10-8-19)27-34(29,30)21-11-12-23-24(17-21)32-15-4-14-31-23/h2-3,5-12,17,27H,4,13-16H2,1H3,(H,26,28)
InChIKeyRQHHZEFYCDACLR-UHFFFAOYSA-N
XLogP3.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-ethylphenyl)benzamide
CID 37335411
2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578421
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656593
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide (CID 55952295) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide is Cc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide?
The InChIKey is RQHHZEFYCDACLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-18-5-2-3-6-22(18)33-16-13-26-25(28)19-7-9-20(10-8-19)27-34(29,30)21-11-12-23-24(17-21)32-15-4-14-31-23/h2-3,5-12,17,27H,4,13-16H2,1H3,(H,26,28).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(2-methylphenoxy)ethyl]benzamide has a molecular weight of 482.56 g/mol, XLogP of 3.77, 8 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-[2-(2-methylphenoxy)ethyl]benzamide is sourced from PubChem (CID 55952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).