(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C22H30F3N5O3S2 — CID 137176682

IUPAC(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC=C[C@H]1CC(NCCS(C)=O)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H30F3N5O3S2/c1-3-14-12-16(28-10-11-34(2)32)6-9-19(14)29-13-18(21(27)31)20(26)30-15-4-7-17(8-5-15)35(33)22(23,24)25/h3-5,7-8,13-14,16,19,28-29H,1,6,9-12H2,2H3,(H2,26,30)(H2,27,31)/b18-13+/t14-,16?,19-,34?,35?/m0/s1
InChIKeyGBCWPIVDJFGJSF-MWONHYQUSA-N
MW533.64 g/mol
LogP1.95
Rot. Bonds11

About (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176682) has the molecular formula C22H30F3N5O3S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176682
Molecular FormulaC22H30F3N5O3S2
Molecular Weight533.64 g/mol
Exact Mass533.17
IUPAC Name(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC=C[C@H]1CC(NCCS(C)=O)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H30F3N5O3S2/c1-3-14-12-16(28-10-11-34(2)32)6-9-19(14)29-13-18(21(27)31)20(26)30-15-4-7-17(8-5-15)35(33)22(23,24)25/h3-5,7-8,13-14,16,19,28-29H,1,6,9-12H2,2H3,(H2,26,30)(H2,27,31)/b18-13+/t14-,16?,19-,34?,35?/m0/s1
InChIKeyGBCWPIVDJFGJSF-MWONHYQUSA-N
XLogP1.95
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176682) is (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is C=C[C@H]1CC(NCCS(C)=O)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is GBCWPIVDJFGJSF-MWONHYQUSA-N. The full InChI is InChI=1S/C22H30F3N5O3S2/c1-3-14-12-16(28-10-11-34(2)32)6-9-19(14)29-13-18(21(27)31)20(26)30-15-4-7-17(8-5-15)35(33)22(23,24)25/h3-5,7-8,13-14,16,19,28-29H,1,6,9-12H2,2H3,(H2,26,30)(H2,27,31)/b18-13+/t14-,16?,19-,34?,35?/m0/s1.
What are the key properties of (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 533.64 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).