5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide

C17H29F3N2O2S — CID 162554353

IUPAC5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
SMILESC/C=C(NC(=O)CCCCNS(=O)C(C)(C)C)\C(C)=C/CC(F)(F)F
InChIInChI=1S/C17H29F3N2O2S/c1-6-14(13(2)10-11-17(18,19)20)22-15(23)9-7-8-12-21-25(24)16(3,4)5/h6,10,21H,7-9,11-12H2,1-5H3,(H,22,23)/b13-10-,14-6+
InChIKeyOTXQSRONLUFPOT-FVJRQPFYSA-N
MW382.49 g/mol
LogP4.13
Rot. Bonds9

About 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide

5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide (PubChem CID 162554353) has the molecular formula C17H29F3N2O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
PubChem CID162554353
Molecular FormulaC17H29F3N2O2S
Molecular Weight382.49 g/mol
Exact Mass382.19
IUPAC Name5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
SMILESC/C=C(NC(=O)CCCCNS(=O)C(C)(C)C)\C(C)=C/CC(F)(F)F
InChIInChI=1S/C17H29F3N2O2S/c1-6-14(13(2)10-11-17(18,19)20)22-15(23)9-7-8-12-21-25(24)16(3,4)5/h6,10,21H,7-9,11-12H2,1-5H3,(H,22,23)/b13-10-,14-6+
InChIKeyOTXQSRONLUFPOT-FVJRQPFYSA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 70892657
5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040280
5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040361
5-(tert-butylsulfinylamino)-N-(5-fluoro-5-methylcyclohexa-1,3-dien-1-yl)pentanamide
CID 71040417
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
CID 89153846
5-(tert-butylsulfonylamino)-N-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienyl]pentanamide
CID 89214763
5-(methylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4,6-dimethylhepta-2,4-dien-3-yl]pentanamide
CID 89214853
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
5-(tert-butylsulfinylamino)-N-[(3E,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-trien-4-yl]pentanamide
CID 89215014

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide?
The IUPAC name of 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide (CID 162554353) is 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide.
What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide?
The canonical SMILES for 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide is C/C=C(NC(=O)CCCCNS(=O)C(C)(C)C)\C(C)=C/CC(F)(F)F.
What is the InChIKey of 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide?
The InChIKey is OTXQSRONLUFPOT-FVJRQPFYSA-N. The full InChI is InChI=1S/C17H29F3N2O2S/c1-6-14(13(2)10-11-17(18,19)20)22-15(23)9-7-8-12-21-25(24)16(3,4)5/h6,10,21H,7-9,11-12H2,1-5H3,(H,22,23)/b13-10-,14-6+.
What are the key properties of 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide?
5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide has a molecular weight of 382.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide is sourced from PubChem (CID 162554353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).