N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide

C22H22F3N3O4S — CID 155541834

IUPACN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C22H22F3N3O4S/c1-21(2,20(30)28-17(12-26)11-19(27)29)13-33(31,32)18-9-5-15(6-10-18)14-3-7-16(8-4-14)22(23,24)25/h3-10,17H,11,13H2,1-2H3,(H2,27,29)(H,28,30)/t17-/m0/s1
InChIKeyLNVLVCQWLUXTPY-KRWDZBQOSA-N
MW481.50 g/mol
LogP3.06
Rot. Bonds8

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide (PubChem CID 155541834) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide
PubChem CID155541834
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C22H22F3N3O4S/c1-21(2,20(30)28-17(12-26)11-19(27)29)13-33(31,32)18-9-5-15(6-10-18)14-3-7-16(8-4-14)22(23,24)25/h3-10,17H,11,13H2,1-2H3,(H2,27,29)(H,28,30)/t17-/m0/s1
InChIKeyLNVLVCQWLUXTPY-KRWDZBQOSA-N
XLogP3.06
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide (CID 155541834) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide is CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)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]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide?
The InChIKey is LNVLVCQWLUXTPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-21(2,20(30)28-17(12-26)11-19(27)29)13-33(31,32)18-9-5-15(6-10-18)14-3-7-16(8-4-14)22(23,24)25/h3-10,17H,11,13H2,1-2H3,(H2,27,29)(H,28,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide?
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide has a molecular weight of 481.50 g/mol, XLogP of 3.06, 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]-2,2-dimethyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 155541834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).