3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

C21H27F3N6O5S2 — CID 123596442

IUPAC3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESCS(=O)(=O)CCNC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C21H27F3N6O5S2/c1-36(32,33)9-8-28-15-4-7-18(13(10-15)11-25)29-12-17(20(27)31)19(26)30-14-2-5-16(6-3-14)37(34,35)21(22,23)24/h2-3,5-6,12-13,15,17-18,28H,4,7-10H2,1H3,(H2,26,30)(H2,27,31)/b29-12+
InChIKeyZWZMAKCGAWFHIF-XKJRVUDJSA-N
MW564.61 g/mol
LogP0.84
Rot. Bonds10

About 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123596442) has the molecular formula C21H27F3N6O5S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123596442
Molecular FormulaC21H27F3N6O5S2
Molecular Weight564.61 g/mol
Exact Mass564.14
IUPAC Name3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESCS(=O)(=O)CCNC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C21H27F3N6O5S2/c1-36(32,33)9-8-28-15-4-7-18(13(10-15)11-25)29-12-17(20(27)31)19(26)30-14-2-5-16(6-3-14)37(34,35)21(22,23)24/h2-3,5-6,12-13,15,17-18,28H,4,7-10H2,1H3,(H2,26,30)(H2,27,31)/b29-12+
InChIKeyZWZMAKCGAWFHIF-XKJRVUDJSA-N
XLogP0.84
TPSA197.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123596442) is 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is CS(=O)(=O)CCNC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C#N)C1.
What is the InChIKey of 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is ZWZMAKCGAWFHIF-XKJRVUDJSA-N. The full InChI is InChI=1S/C21H27F3N6O5S2/c1-36(32,33)9-8-28-15-4-7-18(13(10-15)11-25)29-12-17(20(27)31)19(26)30-14-2-5-16(6-3-14)37(34,35)21(22,23)24/h2-3,5-6,12-13,15,17-18,28H,4,7-10H2,1H3,(H2,26,30)(H2,27,31)/b29-12+.
What are the key properties of 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 564.61 g/mol, XLogP of 0.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123596442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).