2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide

C24H23FN2O5S — CID 1006651

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H23FN2O5S/c1-17-2-4-18(5-3-17)15-26-24(28)16-27(20-8-6-19(25)7-9-20)33(29,30)21-10-11-22-23(14-21)32-13-12-31-22/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyCAEMOTCCHMTESH-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.42
Rot. Bonds7

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 1006651) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID1006651
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H23FN2O5S/c1-17-2-4-18(5-3-17)15-26-24(28)16-27(20-8-6-19(25)7-9-20)33(29,30)21-10-11-22-23(14-21)32-13-12-31-22/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)
InChIKeyCAEMOTCCHMTESH-UHFFFAOYSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767174
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898329
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30244929
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43901039
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30245032
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43898348
(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560733
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 28631760
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide (CID 1006651) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is CAEMOTCCHMTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-17-2-4-18(5-3-17)15-26-24(28)16-27(20-8-6-19(25)7-9-20)33(29,30)21-10-11-22-23(14-21)32-13-12-31-22/h2-11,14H,12-13,15-16H2,1H3,(H,26,28).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 470.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 1006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).