4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide

C21H26F2N2O5S — CID 133219537

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide
SMILESCOc1ccc(OCC(C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26F2N2O5S/c1-15(14-30-18-9-7-17(29-2)8-10-18)24-21(26)5-4-12-25(31(3,27)28)16-6-11-19(22)20(23)13-16/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,26)
InChIKeyOQUGENOCTYJGAO-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.10
Rot. Bonds11

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide (PubChem CID 133219537) has the molecular formula C21H26F2N2O5S and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide
PubChem CID133219537
Molecular FormulaC21H26F2N2O5S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide
SMILESCOc1ccc(OCC(C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26F2N2O5S/c1-15(14-30-18-9-7-17(29-2)8-10-18)24-21(26)5-4-12-25(31(3,27)28)16-6-11-19(22)20(23)13-16/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,26)
InChIKeyOQUGENOCTYJGAO-UHFFFAOYSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenoxy)propan-2-yl]butanamide
CID 133235236
4-(3-methoxy-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133184345
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-phenoxypropan-2-yl]butanamide
CID 125057323
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 132671755
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125042890
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
N-(2,4-dimethylpentan-3-yl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286587
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132735931
N-[1-(4-methoxyphenoxy)propan-2-yl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 43899355
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 132663567
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 133210352

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide (CID 133219537) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide is COc1ccc(OCC(C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide?
The InChIKey is OQUGENOCTYJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O5S/c1-15(14-30-18-9-7-17(29-2)8-10-18)24-21(26)5-4-12-25(31(3,27)28)16-6-11-19(22)20(23)13-16/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,26).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide has a molecular weight of 456.51 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 133219537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).