(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

C18H18FN3O3S — CID 8991430

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H18FN3O3S/c1-13(18(23)21-16-7-3-14(4-8-16)11-12-20)22(26(2,24)25)17-9-5-15(19)6-10-17/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyZOKXKXLBUYBEDC-ZDUSSCGKSA-N
MW375.43 g/mol
LogP2.68
Rot. Bonds6

About (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 8991430) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID8991430
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H18FN3O3S/c1-13(18(23)21-16-7-3-14(4-8-16)11-12-20)22(26(2,24)25)17-9-5-15(19)6-10-17/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyZOKXKXLBUYBEDC-ZDUSSCGKSA-N
XLogP2.68
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418
N-(3,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 53281549
2-(4-chloro-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 2968377
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 1265335
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 132658835
(2R)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132716
(2S)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132717
(2S)-N-(2,6-diethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991456
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813
(2S)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315154
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 8991430) is (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is ZOKXKXLBUYBEDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-13(18(23)21-16-7-3-14(4-8-16)11-12-20)22(26(2,24)25)17-9-5-15(19)6-10-17/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 375.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 8991430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).