N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide

C21H27FN2O4S — CID 132666864

IUPACN-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(CCCNC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S/c1-4-28-18-13-11-17(12-14-18)8-7-15-23-21(25)16(2)24(29(3,26)27)20-10-6-5-9-19(20)22/h5-6,9-14,16H,4,7-8,15H2,1-3H3,(H,23,25)
InChIKeyALNJHPRSYMGVQG-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.13
Rot. Bonds10

About N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide

N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 132666864) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID132666864
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(CCCNC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S/c1-4-28-18-13-11-17(12-14-18)8-7-15-23-21(25)16(2)24(29(3,26)27)20-10-6-5-9-19(20)22/h5-6,9-14,16H,4,7-8,15H2,1-3H3,(H,23,25)
InChIKeyALNJHPRSYMGVQG-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.13
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

N-butyl-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285843
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 133185289
N-[3-(2-chlorophenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 132664350
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-yl)propyl]propanamide
CID 53285782
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 99131849
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165321
(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131911
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53285802
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
N-(2-tert-butylsulfanylethyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285821

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 132666864) is N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is CCOc1ccc(CCCNC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is ALNJHPRSYMGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-4-28-18-13-11-17(12-14-18)8-7-15-23-21(25)16(2)24(29(3,26)27)20-10-6-5-9-19(20)22/h5-6,9-14,16H,4,7-8,15H2,1-3H3,(H,23,25).
What are the key properties of N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 422.52 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxyphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132666864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).