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

C25H27FN2O5S — CID 30205747

IUPAC2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27FN2O5S/c1-32-23-15-10-19(17-24(23)33-2)7-6-16-27-25(29)18-28(21-13-11-20(26)12-14-21)34(30,31)22-8-4-3-5-9-22/h3-5,8-15,17H,6-7,16,18H2,1-2H3,(H,27,29)
InChIKeyDWMYBGVQLMDSJX-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.79
Rot. Bonds11

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

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (PubChem CID 30205747) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
PubChem CID30205747
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27FN2O5S/c1-32-23-15-10-19(17-24(23)33-2)7-6-16-27-25(29)18-28(21-13-11-20(26)12-14-21)34(30,31)22-8-4-3-5-9-22/h3-5,8-15,17H,6-7,16,18H2,1-2H3,(H,27,29)
InChIKeyDWMYBGVQLMDSJX-UHFFFAOYSA-N
XLogP3.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.79
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-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43892388
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30244396
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43901288
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3683181
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2865069
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30208402
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30229496

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (CID 30205747) is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The InChIKey is DWMYBGVQLMDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-32-23-15-10-19(17-24(23)33-2)7-6-16-27-25(29)18-28(21-13-11-20(26)12-14-21)34(30,31)22-8-4-3-5-9-22/h3-5,8-15,17H,6-7,16,18H2,1-2H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide has a molecular weight of 486.57 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30205747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).