2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide

C19H22F2N2O4S — CID 133229529

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(F)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22F2N2O4S/c1-3-18(23(28(2,25)26)16-8-4-14(20)5-9-16)19(24)22-12-13-27-17-10-6-15(21)7-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyHRXHTEANBIHACE-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.70
Rot. Bonds9

About 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide

2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide (PubChem CID 133229529) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
PubChem CID133229529
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(F)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22F2N2O4S/c1-3-18(23(28(2,25)26)16-8-4-14(20)5-9-16)19(24)22-12-13-27-17-10-6-15(21)7-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyHRXHTEANBIHACE-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
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-(4-fluoro-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)butanamide
CID 133231241
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 133185303
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133252110
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229519
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240470
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide (CID 133229529) is 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide is CCC(C(=O)NCCOc1ccc(F)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide?
The InChIKey is HRXHTEANBIHACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-3-18(23(28(2,25)26)16-8-4-14(20)5-9-16)19(24)22-12-13-27-17-10-6-15(21)7-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide has a molecular weight of 412.46 g/mol, XLogP of 2.70, 9 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-(4-fluorophenoxy)ethyl]butanamide is sourced from PubChem (CID 133229529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).