N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide

C25H21N3O4S — CID 173437378

IUPACN'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide
SMILESC=C/C=C(\c1ccccc1)c1ccc(C(N)=NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21N3O4S/c1-2-6-24(20-7-4-3-5-8-20)21-11-13-22(14-12-21)25(26)27-33(31,32)18-17-19-9-15-23(16-10-19)28(29)30/h2-18H,1H2,(H2,26,27)/b18-17+,24-6+
InChIKeyZMMFUIBWFWEQTR-VEMJTAEOSA-N
MW459.53 g/mol
LogP4.92
Rot. Bonds8

About N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide

N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide (PubChem CID 173437378) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide
PubChem CID173437378
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC NameN'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide
SMILESC=C/C=C(\c1ccccc1)c1ccc(C(N)=NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21N3O4S/c1-2-6-24(20-7-4-3-5-8-20)21-11-13-22(14-12-21)25(26)27-33(31,32)18-17-19-9-15-23(16-10-19)28(29)30/h2-18H,1H2,(H2,26,27)/b18-17+,24-6+
InChIKeyZMMFUIBWFWEQTR-VEMJTAEOSA-N
XLogP4.92
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonylbenzenecarboximidamide
CID 23469557
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(E)-2-phenylethenyl]benzenecarboximidamide
CID 88763345
3-amino-N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonylbenzenecarboximidamide
CID 70567375
N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 13000099
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
4-nitro-N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 23469562
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100515
2,3-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100524
N'-[(E)-2-(2,6-dichlorophenyl)ethenyl]sulfonylbenzenecarboximidamide
CID 23469535
N,N-dimethyl-4-(4-nitrophenyl)-4-phenylbuta-1,3-dien-1-amine
CID 90893245

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide?
The IUPAC name of N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide (CID 173437378) is N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide.
What is the SMILES notation for N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide?
The canonical SMILES for N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide is C=C/C=C(\c1ccccc1)c1ccc(C(N)=NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide?
The InChIKey is ZMMFUIBWFWEQTR-VEMJTAEOSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-2-6-24(20-7-4-3-5-8-20)21-11-13-22(14-12-21)25(26)27-33(31,32)18-17-19-9-15-23(16-10-19)28(29)30/h2-18H,1H2,(H2,26,27)/b18-17+,24-6+.
What are the key properties of N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide?
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide has a molecular weight of 459.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(1E)-1-phenylbuta-1,3-dienyl]benzenecarboximidamide is sourced from PubChem (CID 173437378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).