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

C24H25N3O5S — CID 24571318

IUPACN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1
InChIInChI=1S/C24H25N3O5S/c1-27(2)20-10-4-17(5-11-20)24(28)25-18-6-8-19(9-7-18)26-33(29,30)21-12-13-22-23(16-21)32-15-3-14-31-22/h4-13,16,26H,3,14-15H2,1-2H3,(H,25,28)
InChIKeyOYRWDGQMRWMDHB-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.97
Rot. Bonds6

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

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide (PubChem CID 24571318) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
PubChem CID24571318
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC NameN-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1
InChIInChI=1S/C24H25N3O5S/c1-27(2)20-10-4-17(5-11-20)24(28)25-18-6-8-19(9-7-18)26-33(29,30)21-12-13-22-23(16-21)32-15-3-14-31-22/h4-13,16,26H,3,14-15H2,1-2H3,(H,25,28)
InChIKeyOYRWDGQMRWMDHB-UHFFFAOYSA-N
XLogP3.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-ethylphenyl)benzamide
CID 37335411
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 24636529
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497
2-chloro-4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzamide
CID 55641489
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 35826812
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 24588305
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide (CID 24571318) is N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide?
The InChIKey is OYRWDGQMRWMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-27(2)20-10-4-17(5-11-20)24(28)25-18-6-8-19(9-7-18)26-33(29,30)21-12-13-22-23(16-21)32-15-3-14-31-22/h4-13,16,26H,3,14-15H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide?
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide has a molecular weight of 467.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 24571318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).