2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C22H21N3O5S — CID 17463450

IUPAC2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21N3O5S/c26-22(24-17-7-8-20-21(15-17)30-14-4-13-29-20)16-25(18-9-11-23-12-10-18)31(27,28)19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14,16H2,(H,24,26)
InChIKeyLFOWYVOQCAKTIM-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.08
Rot. Bonds6

About 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 17463450) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID17463450
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21N3O5S/c26-22(24-17-7-8-20-21(15-17)30-14-4-13-29-20)16-25(18-9-11-23-12-10-18)31(27,28)19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14,16H2,(H,24,26)
InChIKeyLFOWYVOQCAKTIM-UHFFFAOYSA-N
XLogP3.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3-cyanophenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26564864
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126033961
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1142878
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 3912814
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2176046
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(3,4-dichlorophenyl)acetamide
CID 126267956
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126032972
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-naphthalen-2-ylacetamide
CID 1103810
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 17463450) is 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is LFOWYVOQCAKTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-22(24-17-7-8-20-21(15-17)30-14-4-13-29-20)16-25(18-9-11-23-12-10-18)31(27,28)19-5-2-1-3-6-19/h1-3,5-12,15H,4,13-14,16H2,(H,24,26).
What are the key properties of 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 17463450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).