2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide

C21H26N2O5S — CID 55352496

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H26N2O5S/c1-3-11-23(15-21(24)22-18-8-5-4-7-16(18)2)29(25,26)17-9-10-19-20(14-17)28-13-6-12-27-19/h4-5,7-10,14H,3,6,11-13,15H2,1-2H3,(H,22,24)
InChIKeyZETRAXUBYFRTMI-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.20
Rot. Bonds7

About 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide (PubChem CID 55352496) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide
PubChem CID55352496
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H26N2O5S/c1-3-11-23(15-21(24)22-18-8-5-4-7-16(18)2)29(25,26)17-9-10-19-20(14-17)28-13-6-12-27-19/h4-5,7-10,14H,3,6,11-13,15H2,1-2H3,(H,22,24)
InChIKeyZETRAXUBYFRTMI-UHFFFAOYSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
N-(2,5-dichlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(propyl)amino]acetamide
CID 2538512
N-(2-methylphenyl)-2-[propyl-(4-propylphenyl)sulfonylamino]acetamide
CID 24678173
2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-(2-methylphenyl)acetamide
CID 4885065
N-(2-methylphenyl)-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 24678170
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
2-[ethyl(naphthalen-2-ylsulfonyl)amino]-N-(2-methylphenyl)acetamide
CID 3485774
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24650822
2-[(2,5-difluorophenyl)sulfonyl-propylamino]-N-(2-methylphenyl)acetamide
CID 40746083
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 25163517

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide (CID 55352496) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide is CCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide?
The InChIKey is ZETRAXUBYFRTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-11-23(15-21(24)22-18-8-5-4-7-16(18)2)29(25,26)17-9-10-19-20(14-17)28-13-6-12-27-19/h4-5,7-10,14H,3,6,11-13,15H2,1-2H3,(H,22,24).
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 55352496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).