N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide

C25H27FN2O6S — CID 99952343

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN2O6S/c1-4-34-21-10-8-20(9-11-21)28(35(30,31)22-12-6-19(26)7-13-22)17-25(29)27-16-18-5-14-23(32-2)24(15-18)33-3/h5-15H,4,16-17H2,1-3H3,(H,27,29)
InChIKeyFFLVQZGHLFEMOE-UHFFFAOYSA-N
MW502.56 g/mol
LogP3.75
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide (PubChem CID 99952343) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
PubChem CID99952343
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN2O6S/c1-4-34-21-10-8-20(9-11-21)28(35(30,31)22-12-6-19(26)7-13-22)17-25(29)27-16-18-5-14-23(32-2)24(15-18)33-3/h5-15H,4,16-17H2,1-3H3,(H,27,29)
InChIKeyFFLVQZGHLFEMOE-UHFFFAOYSA-N
XLogP3.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28571064
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30304410
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 43896982
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43894339
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30249385
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide (CID 99952343) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The InChIKey is FFLVQZGHLFEMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O6S/c1-4-34-21-10-8-20(9-11-21)28(35(30,31)22-12-6-19(26)7-13-22)17-25(29)27-16-18-5-14-23(32-2)24(15-18)33-3/h5-15H,4,16-17H2,1-3H3,(H,27,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide has a molecular weight of 502.56 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 99952343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).