N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide

C22H28N2O6S — CID 133230384

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
SMILESCCCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-11-28-19-8-6-18(7-9-19)24(31(3,26)27)15-22(25)23-16(2)17-5-10-20-21(14-17)30-13-12-29-20/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,23,25)
InChIKeyYJWRFOLAYPPXRU-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.89
Rot. Bonds9

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide (PubChem CID 133230384) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
PubChem CID133230384
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
SMILESCCCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-11-28-19-8-6-18(7-9-19)24(31(3,26)27)15-22(25)23-16(2)17-5-10-20-21(14-17)30-13-12-29-20/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,23,25)
InChIKeyYJWRFOLAYPPXRU-UHFFFAOYSA-N
XLogP2.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43900448
N-[1-(4-methylsulfonylphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901779
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133165111
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 125063558
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 125063811
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43915558

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide (CID 133230384) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide is CCCOc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide?
The InChIKey is YJWRFOLAYPPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-11-28-19-8-6-18(7-9-19)24(31(3,26)27)15-22(25)23-16(2)17-5-10-20-21(14-17)30-13-12-29-20/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide has a molecular weight of 448.54 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide is sourced from PubChem (CID 133230384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).