4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide

C25H21N3O5S — CID 41491213

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide
SMILESO=C(Nc1cccc2cccnc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H21N3O5S/c29-25(27-21-6-1-4-17-5-2-13-26-24(17)21)18-7-9-19(10-8-18)28-34(30,31)20-11-12-22-23(16-20)33-15-3-14-32-22/h1-2,4-13,16,28H,3,14-15H2,(H,27,29)
InChIKeyYYQQSWGPPMDYAE-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.45
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide (PubChem CID 41491213) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide
PubChem CID41491213
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide
SMILESO=C(Nc1cccc2cccnc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H21N3O5S/c29-25(27-21-6-1-4-17-5-2-13-26-24(17)21)18-7-9-19(10-8-18)28-34(30,31)20-11-12-22-23(16-20)33-15-3-14-32-22/h1-2,4-13,16,28H,3,14-15H2,(H,27,29)
InChIKeyYYQQSWGPPMDYAE-UHFFFAOYSA-N
XLogP4.45
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.45
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
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-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-(1H-benzimidazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 27649737
N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 35993606
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 30158260
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 17425201
4-pyrrolidin-1-ylsulfonyl-N-quinolin-8-ylbenzamide
CID 26123612
4-morpholin-4-ylsulfonyl-N-quinolin-8-ylbenzamide
CID 26123616
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 35826812
N-(2-hydroxyphenyl)-4-(quinolin-8-ylsulfonylamino)benzamide
CID 5045370

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide (CID 41491213) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide is O=C(Nc1cccc2cccnc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide?
The InChIKey is YYQQSWGPPMDYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c29-25(27-21-6-1-4-17-5-2-13-26-24(17)21)18-7-9-19(10-8-18)28-34(30,31)20-11-12-22-23(16-20)33-15-3-14-32-22/h1-2,4-13,16,28H,3,14-15H2,(H,27,29).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-quinolin-8-ylbenzamide has a molecular weight of 475.53 g/mol, XLogP of 4.45, 5 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-quinolin-8-ylbenzamide is sourced from PubChem (CID 41491213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).