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

C26H27FN2O7S — CID 133165103

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

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 133165103) has the molecular formula C26H27FN2O7S and a molecular weight of 530.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID133165103
Molecular FormulaC26H27FN2O7S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H27FN2O7S/c1-17(18-4-10-23-25(14-18)36-13-12-35-23)28-26(30)16-29(20-7-5-19(27)6-8-20)37(31,32)21-9-11-22(33-2)24(15-21)34-3/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,30)
InChIKeyPMSYOOAHAPHSJR-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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46771302
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 133165053
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133165001
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92673156
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 133165103) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is PMSYOOAHAPHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O7S/c1-17(18-4-10-23-25(14-18)36-13-12-35-23)28-26(30)16-29(20-7-5-19(27)6-8-20)37(31,32)21-9-11-22(33-2)24(15-21)34-3/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)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 N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 133165103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).