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

C21H26N2O5S — CID 30248852

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-5-18(16-7-6-14(2)15(3)10-16)22-21(24)12-23(29(4,25)26)17-8-9-19-20(11-17)28-13-27-19/h6-11,18H,5,12-13H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyPHIDWQPSAYBFAY-GOSISDBHSA-N
MW418.52 g/mol
LogP3.07
Rot. Bonds7

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide (PubChem CID 30248852) 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-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
PubChem CID30248852
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-5-18(16-7-6-14(2)15(3)10-16)22-21(24)12-23(29(4,25)26)17-8-9-19-20(11-17)28-13-27-19/h6-11,18H,5,12-13H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyPHIDWQPSAYBFAY-GOSISDBHSA-N
XLogP3.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.07
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-(4-chloro-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895471
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993
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-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28572366
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217892
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100581063
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132666389
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 132611031
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 99950417

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide (CID 30248852) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide is CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide?
The InChIKey is PHIDWQPSAYBFAY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-18(16-7-6-14(2)15(3)10-16)22-21(24)12-23(29(4,25)26)17-8-9-19-20(11-17)28-13-27-19/h6-11,18H,5,12-13H2,1-4H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.07, 7 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-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide is sourced from PubChem (CID 30248852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).