4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide

C19H30F2N2O3S — CID 133202028

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H30F2N2O3S/c1-4-6-8-15(5-2)14-22-19(24)9-7-12-23(27(3,25)26)16-10-11-17(20)18(21)13-16/h10-11,13,15H,4-9,12,14H2,1-3H3,(H,22,24)
InChIKeySLBQYIQHDBKQEF-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.84
Rot. Bonds12

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide (PubChem CID 133202028) has the molecular formula C19H30F2N2O3S and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
PubChem CID133202028
Molecular FormulaC19H30F2N2O3S
Molecular Weight404.52 g/mol
Exact Mass404.19
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H30F2N2O3S/c1-4-6-8-15(5-2)14-22-19(24)9-7-12-23(27(3,25)26)16-10-11-17(20)18(21)13-16/h10-11,13,15H,4-9,12,14H2,1-3H3,(H,22,24)
InChIKeySLBQYIQHDBKQEF-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133200434
4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133218550
N-(2-ethylhexyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 133202046
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]butanamide
CID 113072460
N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide
CID 133200489
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185163
N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide
CID 133202011
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100654278
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100500032
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133163859

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide (CID 133202028) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide is CCCCC(CC)CNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The InChIKey is SLBQYIQHDBKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N2O3S/c1-4-6-8-15(5-2)14-22-19(24)9-7-12-23(27(3,25)26)16-10-11-17(20)18(21)13-16/h10-11,13,15H,4-9,12,14H2,1-3H3,(H,22,24).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide has a molecular weight of 404.52 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide is sourced from PubChem (CID 133202028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).