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

C22H28N2O5S — CID 125064538

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(C)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C22H28N2O5S/c1-14-10-15(2)22(16(3)11-14)24(30(5,26)27)13-21(25)23-17(4)18-6-7-19-20(12-18)29-9-8-28-19/h6-7,10-12,17H,8-9,13H2,1-5H3,(H,23,25)/t17-/m1/s1
InChIKeyYGYVCCXHQXUYHV-QGZVFWFLSA-N
MW432.54 g/mol
LogP3.03
Rot. Bonds6

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

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 125064538) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
PubChem CID125064538
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(C)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C22H28N2O5S/c1-14-10-15(2)22(16(3)11-14)24(30(5,26)27)13-21(25)23-17(4)18-6-7-19-20(12-18)29-9-8-28-19/h6-7,10-12,17H,8-9,13H2,1-5H3,(H,23,25)/t17-/m1/s1
InChIKeyYGYVCCXHQXUYHV-QGZVFWFLSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
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
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125064530
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 18143536
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133164984
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 125063558
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 24605167
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 133230384

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide (CID 125064538) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide is Cc1cc(C)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is YGYVCCXHQXUYHV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-14-10-15(2)22(16(3)11-14)24(30(5,26)27)13-21(25)23-17(4)18-6-7-19-20(12-18)29-9-8-28-19/h6-7,10-12,17H,8-9,13H2,1-5H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 432.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 125064538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).