(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide

C16H18FN3O3S — CID 142809941

IUPAC(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide
SMILESC=C(/N=C(\C=C/C)C(/N)=C(/C(N)=O)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H18FN3O3S/c1-4-5-13(20-10(2)24(3,22)23)15(18)14(16(19)21)11-6-8-12(17)9-7-11/h4-9H,2,18H2,1,3H3,(H2,19,21)/b5-4-,15-14-,20-13+
InChIKeyHKHGOSLPYWCPPZ-MKWSTVEKSA-N
MW351.40 g/mol
LogP1.51
Rot. Bonds6

About (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide

(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide (PubChem CID 142809941) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide.

Molecular Properties

Compound Name(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide
PubChem CID142809941
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide
SMILESC=C(/N=C(\C=C/C)C(/N)=C(/C(N)=O)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H18FN3O3S/c1-4-5-13(20-10(2)24(3,22)23)15(18)14(16(19)21)11-6-8-12(17)9-7-11/h4-9H,2,18H2,1,3H3,(H2,19,21)/b5-4-,15-14-,20-13+
InChIKeyHKHGOSLPYWCPPZ-MKWSTVEKSA-N
XLogP1.51
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223409
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223433
4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
CID 142809925
4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
CID 142809935
(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide
CID 142809938

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide?
The IUPAC name of (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide (CID 142809941) is (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide.
What is the SMILES notation for (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide?
The canonical SMILES for (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide is C=C(/N=C(\C=C/C)C(/N)=C(/C(N)=O)c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide?
The InChIKey is HKHGOSLPYWCPPZ-MKWSTVEKSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-4-5-13(20-10(2)24(3,22)23)15(18)14(16(19)21)11-6-8-12(17)9-7-11/h4-9H,2,18H2,1,3H3,(H2,19,21)/b5-4-,15-14-,20-13+.
What are the key properties of (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide?
(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide has a molecular weight of 351.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide is sourced from PubChem (CID 142809941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).