N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide

C21H22ClN3O4S — CID 155523364

IUPACN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C21H22ClN3O4S/c1-21(2,20(27)25-17(12-23)11-19(24)26)13-30(28,29)18-9-5-15(6-10-18)14-3-7-16(22)8-4-14/h3-10,17H,11,13H2,1-2H3,(H2,24,26)(H,25,27)/t17-/m0/s1
InChIKeyXJJYQRYIFBUHRL-KRWDZBQOSA-N
MW447.94 g/mol
LogP2.69
Rot. Bonds8

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide (PubChem CID 155523364) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide
PubChem CID155523364
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C21H22ClN3O4S/c1-21(2,20(27)25-17(12-23)11-19(24)26)13-30(28,29)18-9-5-15(6-10-18)14-3-7-16(22)8-4-14/h3-10,17H,11,13H2,1-2H3,(H2,24,26)(H,25,27)/t17-/m0/s1
InChIKeyXJJYQRYIFBUHRL-KRWDZBQOSA-N
XLogP2.69
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(6-chloro-3-pyridinyl)phenyl]sulfonyl-2,2-dimethylpropanamide
CID 155540609
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide
CID 155541834
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
N-(2-amino-2-methylpropyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 119630251
(2S,3S)-2-[[2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-methylpropanoyl]amino]-N-hydroxy-3-methylpentanamide
CID 162673720
(2R)-1-(4-chlorophenyl)sulfonylpropan-2-ol
CID 131862935
2-(4-chlorophenyl)sulfonyl-N-(2-cyanopropyl)-N-ethylacetamide
CID 60516291
2-(4-chlorophenyl)sulfonyl-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide
CID 125143096
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
CID 119369259
2-(4-chlorophenyl)-N-[(1S)-1-cyano-3-methylbutyl]acetamide
CID 94694538

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide (CID 155523364) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide is CC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O.
What is the InChIKey of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
The InChIKey is XJJYQRYIFBUHRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-21(2,20(27)25-17(12-23)11-19(24)26)13-30(28,29)18-9-5-15(6-10-18)14-3-7-16(22)8-4-14/h3-10,17H,11,13H2,1-2H3,(H2,24,26)(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide?
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide has a molecular weight of 447.94 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-2,2-dimethylpropanamide is sourced from PubChem (CID 155523364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).