N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide

C16H22F2N2O3S — CID 89214938

IUPACN-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1C=CC(C(=O)NC/C=C\C(F)=C/CF)=CC1
InChIInChI=1S/C16H22F2N2O3S/c1-12(2)24(22,23)20-15-7-5-13(6-8-15)16(21)19-11-3-4-14(18)9-10-17/h3-7,9,12,15,20H,8,10-11H2,1-2H3,(H,19,21)/b4-3-,14-9+
InChIKeyFMXJDTWMKIFVBG-PJPNQUCHSA-N
MW360.43 g/mol
LogP2.06
Rot. Bonds8

About N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide

N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89214938) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID89214938
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC NameN-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1C=CC(C(=O)NC/C=C\C(F)=C/CF)=CC1
InChIInChI=1S/C16H22F2N2O3S/c1-12(2)24(22,23)20-15-7-5-13(6-8-15)16(21)19-11-3-4-14(18)9-10-17/h3-7,9,12,15,20H,8,10-11H2,1-2H3,(H,19,21)/b4-3-,14-9+
InChIKeyFMXJDTWMKIFVBG-PJPNQUCHSA-N
XLogP2.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide (CID 89214938) is N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide is CC(C)S(=O)(=O)NC1C=CC(C(=O)NC/C=C\C(F)=C/CF)=CC1.
What is the InChIKey of N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is FMXJDTWMKIFVBG-PJPNQUCHSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c1-12(2)24(22,23)20-15-7-5-13(6-8-15)16(21)19-11-3-4-14(18)9-10-17/h3-7,9,12,15,20H,8,10-11H2,1-2H3,(H,19,21)/b4-3-,14-9+.
What are the key properties of N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 360.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89214938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).