(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C21H27F2N3O3S — CID 100660301

IUPAC(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27F2N3O3S/c1-5-25(6-2)17-9-7-16(8-10-17)14-24-21(27)15(3)26(30(4,28)29)18-11-12-19(22)20(23)13-18/h7-13,15H,5-6,14H2,1-4H3,(H,24,27)/t15-/m1/s1
InChIKeyDRGUTXWAWQBBNB-OAHLLOKOSA-N
MW439.53 g/mol
LogP3.28
Rot. Bonds9

About (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 100660301) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID100660301
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27F2N3O3S/c1-5-25(6-2)17-9-7-16(8-10-17)14-24-21(27)15(3)26(30(4,28)29)18-11-12-19(22)20(23)13-18/h7-13,15H,5-6,14H2,1-4H3,(H,24,27)/t15-/m1/s1
InChIKeyDRGUTXWAWQBBNB-OAHLLOKOSA-N
XLogP3.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.28
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

N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 133210611
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]propanamide
CID 53288405
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 133201978
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 28636247
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
N-(4-butylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132663587

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 100660301) is (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is CCN(CC)c1ccc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is DRGUTXWAWQBBNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-5-25(6-2)17-9-7-16(8-10-17)14-24-21(27)15(3)26(30(4,28)29)18-11-12-19(22)20(23)13-18/h7-13,15H,5-6,14H2,1-4H3,(H,24,27)/t15-/m1/s1.
What are the key properties of (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 439.53 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 100660301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).