2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide

C25H26F2N2O5S — CID 30244396

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H26F2N2O5S/c1-33-23-14-13-22(16-24(23)34-2)35(31,32)29(21-11-9-20(27)10-12-21)17-25(30)28-15-3-4-18-5-7-19(26)8-6-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30)
InChIKeyZDUZAFDWGJHJAF-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.93
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide (PubChem CID 30244396) has the molecular formula C25H26F2N2O5S and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
PubChem CID30244396
Molecular FormulaC25H26F2N2O5S
Molecular Weight504.56 g/mol
Exact Mass504.15
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H26F2N2O5S/c1-33-23-14-13-22(16-24(23)34-2)35(31,32)29(21-11-9-20(27)10-12-21)17-25(30)28-15-3-4-18-5-7-19(26)8-6-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30)
InChIKeyZDUZAFDWGJHJAF-UHFFFAOYSA-N
XLogP3.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227497
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30205747
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide
CID 126277699
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
N-(3-cyclopentyloxypropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30244473
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30249385
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43892388

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide (CID 30244396) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
The InChIKey is ZDUZAFDWGJHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5S/c1-33-23-14-13-22(16-24(23)34-2)35(31,32)29(21-11-9-20(27)10-12-21)17-25(30)28-15-3-4-18-5-7-19(26)8-6-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide is sourced from PubChem (CID 30244396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).