2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide

C20H25FN2O4S — CID 133229519

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
SMILESCCC(C(=O)NCCOCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25FN2O4S/c1-3-19(23(28(2,25)26)18-11-9-17(21)10-12-18)20(24)22-13-14-27-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,22,24)
InChIKeyXUOVGBMTGAOJRJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.70
Rot. Bonds10

About 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide

2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide (PubChem CID 133229519) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
PubChem CID133229519
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
SMILESCCC(C(=O)NCCOCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H25FN2O4S/c1-3-19(23(28(2,25)26)18-11-9-17(21)10-12-18)20(24)22-13-14-27-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,22,24)
InChIKeyXUOVGBMTGAOJRJ-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenoxyethyl)butanamide
CID 133229509
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)butanamide
CID 133231241
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
2-(4-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 133185523
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
(2S)-N-(2-ethylsulfanylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30390281
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125077655

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide (CID 133229519) is 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide is CCC(C(=O)NCCOCc1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
The InChIKey is XUOVGBMTGAOJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c1-3-19(23(28(2,25)26)18-11-9-17(21)10-12-18)20(24)22-13-14-27-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide has a molecular weight of 408.50 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide is sourced from PubChem (CID 133229519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).