N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

C21H27FN2O3S — CID 30219422

IUPACN-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCCc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O3S/c1-16(2)18-8-12-20(13-9-18)24(28(3,26)27)15-21(25)23-14-4-5-17-6-10-19(22)11-7-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyXYZPVIIOTKAGEG-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.46
Rot. Bonds9

About N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 30219422) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID30219422
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCCc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O3S/c1-16(2)18-8-12-20(13-9-18)24(28(3,26)27)15-21(25)23-14-4-5-17-6-10-19(22)11-7-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyXYZPVIIOTKAGEG-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30252886
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30220393
N-[3-(4-chlorophenyl)propyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242378
N-[3-(4-fluorophenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30221272
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 46764764
2-(2-ethyl-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30219314
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 2899601
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30223013
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100579262
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-(3-phenylpropyl)acetamide
CID 30271513
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30251563

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (CID 30219422) is N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is CC(C)c1ccc(N(CC(=O)NCCCc2ccc(F)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is XYZPVIIOTKAGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-16(2)18-8-12-20(13-9-18)24(28(3,26)27)15-21(25)23-14-4-5-17-6-10-19(22)11-7-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,25).
What are the key properties of N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30219422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).