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

C26H27FN2O7S — CID 46771302

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H27FN2O7S/c1-17(18-4-10-22(33-2)24(14-18)34-3)28-26(30)16-29(20-7-5-19(27)6-8-20)37(31,32)21-9-11-23-25(15-21)36-13-12-35-23/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyFSKCHELNKSKVGR-UHFFFAOYSA-N
MW530.57 g/mol
LogP3.69
Rot. Bonds9

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 46771302) has the molecular formula C26H27FN2O7S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID46771302
Molecular FormulaC26H27FN2O7S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H27FN2O7S/c1-17(18-4-10-22(33-2)24(14-18)34-3)28-26(30)16-29(20-7-5-19(27)6-8-20)37(31,32)21-9-11-23-25(15-21)36-13-12-35-23/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyFSKCHELNKSKVGR-UHFFFAOYSA-N
XLogP3.69
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 133165053
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133165001
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 98093193
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43900353
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 46771302) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is FSKCHELNKSKVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O7S/c1-17(18-4-10-22(33-2)24(14-18)34-3)28-26(30)16-29(20-7-5-19(27)6-8-20)37(31,32)21-9-11-23-25(15-21)36-13-12-35-23/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,30).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 530.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46771302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).