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

C21H26N2O5S — CID 30252772

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-5-6-17(11-15(14)2)16(3)22-21(24)13-23(29(4,25)26)18-7-8-19-20(12-18)28-10-9-27-19/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyVWVLGVHXEUNVPK-INIZCTEOSA-N
MW418.52 g/mol
LogP2.72
Rot. Bonds6

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

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 30252772) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID30252772
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-5-6-17(11-15(14)2)16(3)22-21(24)13-23(29(4,25)26)18-7-8-19-20(12-18)28-10-9-27-19/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyVWVLGVHXEUNVPK-INIZCTEOSA-N
XLogP2.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133165111
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 132665579
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897371
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895867
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43895310

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide (CID 30252772) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is VWVLGVHXEUNVPK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-5-6-17(11-15(14)2)16(3)22-21(24)13-23(29(4,25)26)18-7-8-19-20(12-18)28-10-9-27-19/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30252772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).