N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide

C21H26N2O5S — CID 46551619

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H26N2O5S/c1-15(16-5-8-18(9-6-16)29(3,25)26)23(2)14-21(24)22-17-7-10-19-20(13-17)28-12-4-11-27-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,22,24)
InChIKeyPROQKHQELAPEPC-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.88
Rot. Bonds6

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide (PubChem CID 46551619) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
PubChem CID46551619
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H26N2O5S/c1-15(16-5-8-18(9-6-16)29(3,25)26)23(2)14-21(24)22-17-7-10-19-20(13-17)28-12-4-11-27-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,22,24)
InChIKeyPROQKHQELAPEPC-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 18076854
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylsulfonylphenyl)acetamide
CID 42126270
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(4-methylsulfonylphenyl)-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 18127362
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-(4-methylcyclohexyl)amino]acetamide
CID 51199817
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
N-(3-iodophenyl)-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 46809997
N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 40792110

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide (CID 46551619) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
The InChIKey is PROQKHQELAPEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(16-5-8-18(9-6-16)29(3,25)26)23(2)14-21(24)22-17-7-10-19-20(13-17)28-12-4-11-27-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,22,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 46551619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).