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

C23H21FN2O5S — CID 1075546

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21FN2O5S/c1-16-4-2-3-5-20(16)25-23(27)15-26(18-8-6-17(24)7-9-18)32(28,29)19-10-11-21-22(14-19)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyRTXAJNKBFAANRS-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.74
Rot. Bonds6

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide (PubChem CID 1075546) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
PubChem CID1075546
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21FN2O5S/c1-16-4-2-3-5-20(16)25-23(27)15-26(18-8-6-17(24)7-9-18)32(28,29)19-10-11-21-22(14-19)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyRTXAJNKBFAANRS-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-ethylsulfanylphenyl)acetamide
CID 38013012
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126145324
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30245032
N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide
CID 43899845
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide
CID 55352496
(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125053027
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 662297

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide (CID 1075546) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide?
The InChIKey is RTXAJNKBFAANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-16-4-2-3-5-20(16)25-23(27)15-26(18-8-6-17(24)7-9-18)32(28,29)19-10-11-21-22(14-19)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3,(H,25,27).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide has a molecular weight of 456.50 g/mol, XLogP of 3.74, 6 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 1075546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).