4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide

C19H29F3N2O2S — CID 89214942

IUPAC4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)CC(CCCC(F)(F)F)NC(=O)C1=CCC(NS(=O)C(C)C)C=C1
InChIInChI=1S/C19H29F3N2O2S/c1-13(2)12-17(6-5-11-19(20,21)22)23-18(25)15-7-9-16(10-8-15)24-27(26)14(3)4/h7-9,14,16-17,24H,1,5-6,10-12H2,2-4H3,(H,23,25)
InChIKeyVWUJIXLFBSYMMS-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.09
Rot. Bonds10

About 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide

4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89214942) has the molecular formula C19H29F3N2O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID89214942
Molecular FormulaC19H29F3N2O2S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)CC(CCCC(F)(F)F)NC(=O)C1=CCC(NS(=O)C(C)C)C=C1
InChIInChI=1S/C19H29F3N2O2S/c1-13(2)12-17(6-5-11-19(20,21)22)23-18(25)15-7-9-16(10-8-15)24-27(26)14(3)4/h7-9,14,16-17,24H,1,5-6,10-12H2,2-4H3,(H,23,25)
InChIKeyVWUJIXLFBSYMMS-UHFFFAOYSA-N
XLogP4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 70892657
4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70892670
N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89153810
N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89214938
N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89215030
(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide
CID 89215184
(2E,4E)-N-[(E)-4,6-difluorohex-4-en-2-yl]-4-(hexan-2-ylsulfamoyl)-2-methylhexa-2,4-dienamide
CID 147827289
N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89073936

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide (CID 89214942) is 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide is C=C(C)CC(CCCC(F)(F)F)NC(=O)C1=CCC(NS(=O)C(C)C)C=C1.
What is the InChIKey of 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VWUJIXLFBSYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O2S/c1-13(2)12-17(6-5-11-19(20,21)22)23-18(25)15-7-9-16(10-8-15)24-27(26)14(3)4/h7-9,14,16-17,24H,1,5-6,10-12H2,2-4H3,(H,23,25).
What are the key properties of 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide?
4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89214942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).