(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide

C20H29F3N2O2S — CID 89154089

IUPAC(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
SMILESC=CC(C/C=C(\C)NS(=O)C(C)(C)C)C(=O)NC1=CCC(C(F)(F)F)C=C1C
InChIInChI=1S/C20H29F3N2O2S/c1-7-15(9-8-14(3)25-28(27)19(4,5)6)18(26)24-17-11-10-16(12-13(17)2)20(21,22)23/h7-8,11-12,15-16,25H,1,9-10H2,2-6H3,(H,24,26)/b14-8+
InChIKeyXDGANPQIZJYHAC-RIYZIHGNSA-N
MW418.53 g/mol
LogP4.66
Rot. Bonds7

About (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide

(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide (PubChem CID 89154089) has the molecular formula C20H29F3N2O2S and a molecular weight of 418.53 g/mol. Its IUPAC name is (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide.

Molecular Properties

Compound Name(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
PubChem CID89154089
Molecular FormulaC20H29F3N2O2S
Molecular Weight418.53 g/mol
Exact Mass418.19
IUPAC Name(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
SMILESC=CC(C/C=C(\C)NS(=O)C(C)(C)C)C(=O)NC1=CCC(C(F)(F)F)C=C1C
InChIInChI=1S/C20H29F3N2O2S/c1-7-15(9-8-14(3)25-28(27)19(4,5)6)18(26)24-17-11-10-16(12-13(17)2)20(21,22)23/h7-8,11-12,15-16,25H,1,9-10H2,2-6H3,(H,24,26)/b14-8+
InChIKeyXDGANPQIZJYHAC-RIYZIHGNSA-N
XLogP4.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 163645234
CID 163645234
CID 70974492
CID 70974492
CID 89153790
CID 89153790
CID 89153846
CID 89153846
CID 89214935
CID 89214935
CID 89214946
CID 89214946
CID 89214947
CID 89214947
CID 89214990
CID 89214990
CID 89215014
CID 89215014

Frequently Asked Questions

What is the IUPAC name of (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
The IUPAC name of (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide (CID 89154089) is (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide.
What is the SMILES notation for (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
The canonical SMILES for (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide is C=CC(C/C=C(\C)NS(=O)C(C)(C)C)C(=O)NC1=CCC(C(F)(F)F)C=C1C.
What is the InChIKey of (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
The InChIKey is XDGANPQIZJYHAC-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H29F3N2O2S/c1-7-15(9-8-14(3)25-28(27)19(4,5)6)18(26)24-17-11-10-16(12-13(17)2)20(21,22)23/h7-8,11-12,15-16,25H,1,9-10H2,2-6H3,(H,24,26)/b14-8+.
What are the key properties of (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide has a molecular weight of 418.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-[6-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide is sourced from PubChem (CID 89154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).