2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide

C25H27FN2O6S — CID 92680076

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H27FN2O6S/c1-17(18-5-11-21(32-2)12-6-18)27-25(29)16-28(20-9-7-19(26)8-10-20)35(30,31)22-13-14-23(33-3)24(15-22)34-4/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m1/s1
InChIKeyFQEIEYMDXSHZTJ-QGZVFWFLSA-N
MW502.56 g/mol
LogP3.92
Rot. Bonds10

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 92680076) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID92680076
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H27FN2O6S/c1-17(18-5-11-21(32-2)12-6-18)27-25(29)16-28(20-9-7-19(26)8-10-20)35(30,31)22-13-14-23(33-3)24(15-22)34-4/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m1/s1
InChIKeyFQEIEYMDXSHZTJ-QGZVFWFLSA-N
XLogP3.92
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647187
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92673156
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 46771368
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304312
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94862246
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43900412
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46771302

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide (CID 92680076) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is FQEIEYMDXSHZTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN2O6S/c1-17(18-5-11-21(32-2)12-6-18)27-25(29)16-28(20-9-7-19(26)8-10-20)35(30,31)22-13-14-23(33-3)24(15-22)34-4/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m1/s1.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 502.56 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 92680076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).