N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide

C21H26N2O5S — CID 100579289

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(C)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-14-9-15(2)21(16(3)10-14)23(29(4,25)26)12-20(24)22-11-17-13-27-18-7-5-6-8-19(18)28-17/h5-10,17H,11-13H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyXTZGTOWCRKSHPW-QGZVFWFLSA-N
MW418.52 g/mol
LogP2.33
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 100579289) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
PubChem CID100579289
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(C)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-14-9-15(2)21(16(3)10-14)23(29(4,25)26)12-20(24)22-11-17-13-27-18-7-5-6-8-19(18)28-17/h5-10,17H,11-13H2,1-4H3,(H,22,24)/t17-/m1/s1
InChIKeyXTZGTOWCRKSHPW-QGZVFWFLSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250386
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575279
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076300
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074073
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100581819
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071455

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide (CID 100579289) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide is Cc1cc(C)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is XTZGTOWCRKSHPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-9-15(2)21(16(3)10-14)23(29(4,25)26)12-20(24)22-11-17-13-27-18-7-5-6-8-19(18)28-17/h5-10,17H,11-13H2,1-4H3,(H,22,24)/t17-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 100579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).