(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide

C22H27ClF3N3O3S — CID 100714274

IUPAC(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27ClF3N3O3S/c1-5-28(6-2)17-9-7-16(8-10-17)14-27-21(30)15(3)29(33(4,31)32)18-11-12-20(23)19(13-18)22(24,25)26/h7-13,15H,5-6,14H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyGVBQSHBXTKQYQG-HNNXBMFYSA-N
MW505.99 g/mol
LogP4.68
Rot. Bonds9

About (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide

(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide (PubChem CID 100714274) has the molecular formula C22H27ClF3N3O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
PubChem CID100714274
Molecular FormulaC22H27ClF3N3O3S
Molecular Weight505.99 g/mol
Exact Mass505.14
IUPAC Name(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27ClF3N3O3S/c1-5-28(6-2)17-9-7-16(8-10-17)14-27-21(30)15(3)29(33(4,31)32)18-11-12-20(23)19(13-18)22(24,25)26/h7-13,15H,5-6,14H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyGVBQSHBXTKQYQG-HNNXBMFYSA-N
XLogP4.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.68
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-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100649093
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132674576
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 132664793
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 133210611
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
CID 100774043
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
CID 133240317
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 28636247
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133199835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide (CID 100714274) is (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide is CCN(CC)c1ccc(CNC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide?
The InChIKey is GVBQSHBXTKQYQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O3S/c1-5-28(6-2)17-9-7-16(8-10-17)14-27-21(30)15(3)29(33(4,31)32)18-11-12-20(23)19(13-18)22(24,25)26/h7-13,15H,5-6,14H2,1-4H3,(H,27,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide?
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide has a molecular weight of 505.99 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 100714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).