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

C21H26N2O5S — CID 133217892

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c(C(C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H26N2O5S/c1-13-8-15(3)18(9-14(13)2)16(4)22-21(24)11-23(29(5,25)26)17-6-7-19-20(10-17)28-12-27-19/h6-10,16H,11-12H2,1-5H3,(H,22,24)
InChIKeyXAJLCJONLZHNSR-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.98
Rot. Bonds6

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 133217892) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID133217892
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c(C(C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H26N2O5S/c1-13-8-15(3)18(9-14(13)2)16(4)22-21(24)11-23(29(5,25)26)17-6-7-19-20(10-17)28-12-27-19/h6-10,16H,11-12H2,1-5H3,(H,22,24)
InChIKeyXAJLCJONLZHNSR-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217942
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(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 28576245
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43876677
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 132665579
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220259
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217888
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 133217892) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1cc(C)c(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-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is XAJLCJONLZHNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13-8-15(3)18(9-14(13)2)16(4)22-21(24)11-23(29(5,25)26)17-6-7-19-20(10-17)28-12-27-19/h6-10,16H,11-12H2,1-5H3,(H,22,24).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.98, 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-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 133217892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).