2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

C20H24N2O5S — CID 43898693

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H24N2O5S/c1-13-5-6-16(9-14(13)2)15(3)21-20(23)11-22(28(4,24)25)17-7-8-18-19(10-17)27-12-26-18/h5-10,15H,11-12H2,1-4H3,(H,21,23)
InChIKeyCJQSLLRWQGIUGA-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.68
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 43898693) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID43898693
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc(C(C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H24N2O5S/c1-13-5-6-16(9-14(13)2)15(3)21-20(23)11-22(28(4,24)25)17-7-8-18-19(10-17)27-12-26-18/h5-10,15H,11-12H2,1-4H3,(H,21,23)
InChIKeyCJQSLLRWQGIUGA-UHFFFAOYSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.68
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-[(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-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 132665579
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217892
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897371
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895867
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 18143536
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43895310
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133165111
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide (CID 43898693) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide is Cc1ccc(C(C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is CJQSLLRWQGIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-5-6-16(9-14(13)2)15(3)21-20(23)11-22(28(4,24)25)17-7-8-18-19(10-17)27-12-26-18/h5-10,15H,11-12H2,1-4H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 404.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 43898693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).