N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide

C21H28FN3O3S — CID 133228197

IUPACN-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28FN3O3S/c1-5-24(6-2)18-13-11-17(12-14-18)15-23-21(26)16(3)25(29(4,27)28)20-10-8-7-9-19(20)22/h7-14,16H,5-6,15H2,1-4H3,(H,23,26)
InChIKeyLZQFAUNKDUOHKD-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.14
Rot. Bonds9

About N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide

N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133228197) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID133228197
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28FN3O3S/c1-5-24(6-2)18-13-11-17(12-14-18)15-23-21(26)16(3)25(29(4,27)28)20-10-8-7-9-19(20)22/h7-14,16H,5-6,15H2,1-4H3,(H,23,26)
InChIKeyLZQFAUNKDUOHKD-UHFFFAOYSA-N
XLogP3.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 99131849
(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131911
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-(2-fluoro-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 53285778
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53285802
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 133210611
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285843
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 99131913
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 133228197) is N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is CCN(CC)c1ccc(CNC(=O)C(C)N(c2ccccc2F)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is LZQFAUNKDUOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-5-24(6-2)18-13-11-17(12-14-18)15-23-21(26)16(3)25(29(4,27)28)20-10-8-7-9-19(20)22/h7-14,16H,5-6,15H2,1-4H3,(H,23,26).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 421.54 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133228197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).