5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide

C15H23F3N2O2S — CID 71040280

IUPAC5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
SMILESCC(C)(C)S(=O)NCCCCC(=O)NC1=CCC(F)C(F)=C1F
InChIInChI=1S/C15H23F3N2O2S/c1-15(2,3)23(22)19-9-5-4-6-12(21)20-11-8-7-10(16)13(17)14(11)18/h8,10,19H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyCJTVPOXJHFXTMB-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.10
Rot. Bonds7

About 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide

5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide (PubChem CID 71040280) has the molecular formula C15H23F3N2O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
PubChem CID71040280
Molecular FormulaC15H23F3N2O2S
Molecular Weight352.42 g/mol
Exact Mass352.14
IUPAC Name5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
SMILESCC(C)(C)S(=O)NCCCCC(=O)NC1=CCC(F)C(F)=C1F
InChIInChI=1S/C15H23F3N2O2S/c1-15(2,3)23(22)19-9-5-4-6-12(21)20-11-8-7-10(16)13(17)14(11)18/h8,10,19H,4-7,9H2,1-3H3,(H,20,21)
InChIKeyCJTVPOXJHFXTMB-UHFFFAOYSA-N
XLogP3.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
5-(tert-butylsulfinylamino)-N-(5-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)pentanamide
CID 70892503
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-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide
CID 89153790
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
CID 89153846
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
5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide
CID 89256462
5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
CID 162554353
N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
CID 89214746

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
The IUPAC name of 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide (CID 71040280) is 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide.
What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
The canonical SMILES for 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide is CC(C)(C)S(=O)NCCCCC(=O)NC1=CCC(F)C(F)=C1F.
What is the InChIKey of 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
The InChIKey is CJTVPOXJHFXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O2S/c1-15(2,3)23(22)19-9-5-4-6-12(21)20-11-8-7-10(16)13(17)14(11)18/h8,10,19H,4-7,9H2,1-3H3,(H,20,21).
What are the key properties of 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide?
5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide has a molecular weight of 352.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide is sourced from PubChem (CID 71040280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).