4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide

C18H26F2N2O2S — CID 89153790

IUPAC4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide
SMILESC=CC(F)C/C(F)=C\CNC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1
InChIInChI=1S/C18H26F2N2O2S/c1-5-14(19)12-15(20)10-11-21-17(23)13-6-8-16(9-7-13)22-25(24)18(2,3)4/h5-6,8-10,13-14,22H,1,7,11-12H2,2-4H3,(H,21,23)/b15-10+
InChIKeyYOTTUORCGUQPOL-XNTDXEJSSA-N
MW372.48 g/mol
LogP3.38
Rot. Bonds8

About 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide

4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 89153790) has the molecular formula C18H26F2N2O2S and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID89153790
Molecular FormulaC18H26F2N2O2S
Molecular Weight372.48 g/mol
Exact Mass372.17
IUPAC Name4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide
SMILESC=CC(F)C/C(F)=C\CNC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1
InChIInChI=1S/C18H26F2N2O2S/c1-5-14(19)12-15(20)10-11-21-17(23)13-6-8-16(9-7-13)22-25(24)18(2,3)4/h5-6,8-10,13-14,22H,1,7,11-12H2,2-4H3,(H,21,23)/b15-10+
InChIKeyYOTTUORCGUQPOL-XNTDXEJSSA-N
XLogP3.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide (CID 89153790) is 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide is C=CC(F)C/C(F)=C\CNC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is YOTTUORCGUQPOL-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H26F2N2O2S/c1-5-14(19)12-15(20)10-11-21-17(23)13-6-8-16(9-7-13)22-25(24)18(2,3)4/h5-6,8-10,13-14,22H,1,7,11-12H2,2-4H3,(H,21,23)/b15-10+.
What are the key properties of 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 372.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[(2E)-3,5-difluorohepta-2,6-dienyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 89153790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).