(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide

C24H22FN3O3S — CID 70668075

IUPAC(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCc1cc(NC(=O)[C@](N)(Cc2ccccc2)CS(=O)(=O)c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C24H22FN3O3S/c1-17-13-21(10-7-19(17)15-26)28-23(29)24(27,14-18-5-3-2-4-6-18)16-32(30,31)22-11-8-20(25)9-12-22/h2-13H,14,16,27H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyVQOZDMHGQNNXNM-DEOSSOPVSA-N
MW451.52 g/mol
LogP3.36
Rot. Bonds7

About (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide

(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 70668075) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID70668075
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
SMILESCc1cc(NC(=O)[C@](N)(Cc2ccccc2)CS(=O)(=O)c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C24H22FN3O3S/c1-17-13-21(10-7-19(17)15-26)28-23(29)24(27,14-18-5-3-2-4-6-18)16-32(30,31)22-11-8-20(25)9-12-22/h2-13H,14,16,27H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyVQOZDMHGQNNXNM-DEOSSOPVSA-N
XLogP3.36
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
CID 118712923
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858
N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 59645509
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 174838067
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-deuterio-2-deuteriooxy-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 25207708

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide (CID 70668075) is (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide is Cc1cc(NC(=O)[C@](N)(Cc2ccccc2)CS(=O)(=O)c2ccc(F)cc2)ccc1C#N.
What is the InChIKey of (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is VQOZDMHGQNNXNM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-17-13-21(10-7-19(17)15-26)28-23(29)24(27,14-18-5-3-2-4-6-18)16-32(30,31)22-11-8-20(25)9-12-22/h2-13H,14,16,27H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide?
(2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 451.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-benzyl-N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 70668075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).