(3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide

C17H24F2N2O2S — CID 89214935

IUPAC(3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide
SMILESC/C=C(\C=C/CC(=O)NC1=C(F)CC(F)C=C1)NS(=O)C(C)(C)C
InChIInChI=1S/C17H24F2N2O2S/c1-5-13(21-24(23)17(2,3)4)7-6-8-16(22)20-15-10-9-12(18)11-14(15)19/h5-7,9-10,12,21H,8,11H2,1-4H3,(H,20,22)/b7-6-,13-5+
InChIKeyAHAHCDMPOKBGNP-ZQNRWWJISA-N
MW358.45 g/mol
LogP3.48
Rot. Bonds6

About (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide

(3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide (PubChem CID 89214935) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide
PubChem CID89214935
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name(3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide
SMILESC/C=C(\C=C/CC(=O)NC1=C(F)CC(F)C=C1)NS(=O)C(C)(C)C
InChIInChI=1S/C17H24F2N2O2S/c1-5-13(21-24(23)17(2,3)4)7-6-8-16(22)20-15-10-9-12(18)11-14(15)19/h5-7,9-10,12,21H,8,11H2,1-4H3,(H,20,22)/b7-6-,13-5+
InChIKeyAHAHCDMPOKBGNP-ZQNRWWJISA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide?
The IUPAC name of (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide (CID 89214935) is (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide.
What is the SMILES notation for (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide?
The canonical SMILES for (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide is C/C=C(\C=C/CC(=O)NC1=C(F)CC(F)C=C1)NS(=O)C(C)(C)C.
What is the InChIKey of (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide?
The InChIKey is AHAHCDMPOKBGNP-ZQNRWWJISA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c1-5-13(21-24(23)17(2,3)4)7-6-8-16(22)20-15-10-9-12(18)11-14(15)19/h5-7,9-10,12,21H,8,11H2,1-4H3,(H,20,22)/b7-6-,13-5+.
What are the key properties of (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide?
(3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide has a molecular weight of 358.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(tert-butylsulfinylamino)-N-(2,4-difluorocyclohexa-1,5-dien-1-yl)hepta-3,5-dienamide is sourced from PubChem (CID 89214935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).