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

C19H21FN2O5S — CID 46772235

IUPAC2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)NC(C)c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21FN2O5S/c1-3-28(24,25)22(16-8-9-17-18(10-16)27-12-26-17)11-19(23)21-13(2)14-4-6-15(20)7-5-14/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyKDHQMXXLPNDMQV-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.59
Rot. Bonds7

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

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 46772235) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID46772235
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)NC(C)c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21FN2O5S/c1-3-28(24,25)22(16-8-9-17-18(10-16)27-12-26-17)11-19(23)21-13(2)14-4-6-15(20)7-5-14/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyKDHQMXXLPNDMQV-UHFFFAOYSA-N
XLogP2.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43915558
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 132665579
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125081310
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
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132734781
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132731337
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132734780
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 46772235) is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide is CCS(=O)(=O)N(CC(=O)NC(C)c1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is KDHQMXXLPNDMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-3-28(24,25)22(16-8-9-17-18(10-16)27-12-26-17)11-19(23)21-13(2)14-4-6-15(20)7-5-14/h4-10,13H,3,11-12H2,1-2H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide?
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 408.45 g/mol, XLogP of 2.59, 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(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 46772235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).