2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide

C22H28N2O6S — CID 43905709

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(C(C)NC(=O)C(C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-5-28-19-9-6-17(7-10-19)15(2)23-22(25)16(3)24(31(4,26)27)18-8-11-20-21(14-18)30-13-12-29-20/h6-11,14-16H,5,12-13H2,1-4H3,(H,23,25)
InChIKeyKHEKQMWVNNPTGO-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.89
Rot. Bonds8

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide (PubChem CID 43905709) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
PubChem CID43905709
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(C(C)NC(=O)C(C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-5-28-19-9-6-17(7-10-19)15(2)23-22(25)16(3)24(31(4,26)27)18-8-11-20-21(14-18)30-13-12-29-20/h6-11,14-16H,5,12-13H2,1-4H3,(H,23,25)
InChIKeyKHEKQMWVNNPTGO-UHFFFAOYSA-N
XLogP2.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92671594
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28578676
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 125063135
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 125063555
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 94026989
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 125063811
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 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide (CID 43905709) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide is CCOc1ccc(C(C)NC(=O)C(C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
The InChIKey is KHEKQMWVNNPTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-5-28-19-9-6-17(7-10-19)15(2)23-22(25)16(3)24(31(4,26)27)18-8-11-20-21(14-18)30-13-12-29-20/h6-11,14-16H,5,12-13H2,1-4H3,(H,23,25).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide has a molecular weight of 448.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 43905709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).