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

C21H26N2O6S — CID 99950417

IUPAC2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O6S/c1-4-18(15-6-9-17(27-3)10-7-15)22-21(24)13-23(30(25,26)5-2)16-8-11-19-20(12-16)29-14-28-19/h6-12,18H,4-5,13-14H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyABOAAECXJGSBOG-GOSISDBHSA-N
MW434.51 g/mol
LogP2.85
Rot. Bonds9

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

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide (PubChem CID 99950417) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
PubChem CID99950417
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC)c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O6S/c1-4-18(15-6-9-17(27-3)10-7-15)22-21(24)13-23(30(25,26)5-2)16-8-11-19-20(12-16)29-14-28-19/h6-12,18H,4-5,13-14H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyABOAAECXJGSBOG-GOSISDBHSA-N
XLogP2.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 132611031
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 30252296
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100581063
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43915558
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30248852
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 133191433
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46772235
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-(3-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28632681
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125081310
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30219828

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide (CID 99950417) is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide is CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC)c1ccc(OC)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is ABOAAECXJGSBOG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-4-18(15-6-9-17(27-3)10-7-15)22-21(24)13-23(30(25,26)5-2)16-8-11-19-20(12-16)29-14-28-19/h6-12,18H,4-5,13-14H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide?
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 434.51 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 99950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).