cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide

C25H23FeN3O3S — CID 162786962

IUPACcyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/C=N/NC(=O)c2ccc[cH-]2)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C20H18N3O3S.C5H5.Fe/c1-15-10-12-18(13-11-15)27(25,26)23-19-9-5-4-8-17(19)14-21-22-20(24)16-6-2-3-7-16;1-2-4-5-3-1;/h2-14,23H,1H3,(H,22,24);1-5H;/q2*-1;+2/b21-14+;;
InChIKeyWCDUDCJHEOZVDN-NZYGGCLTSA-N
MW501.39 g/mol
LogP4.68
Rot. Bonds6

About cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide

cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide (PubChem CID 162786962) has the molecular formula C25H23FeN3O3S and a molecular weight of 501.39 g/mol. Its IUPAC name is cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide
PubChem CID162786962
Molecular FormulaC25H23FeN3O3S
Molecular Weight501.39 g/mol
Exact Mass501.08
IUPAC Namecyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/C=N/NC(=O)c2ccc[cH-]2)cc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C20H18N3O3S.C5H5.Fe/c1-15-10-12-18(13-11-15)27(25,26)23-19-9-5-4-8-17(19)14-21-22-20(24)16-6-2-3-7-16;1-2-4-5-3-1;/h2-14,23H,1H3,(H,22,24);1-5H;/q2*-1;+2/b21-14+;;
InChIKeyWCDUDCJHEOZVDN-NZYGGCLTSA-N
XLogP4.68
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide
CID 101241244
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 135606823
4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide
CID 102386798
4-methyl-N-[2-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyliminomethyl]phenyl]benzenesulfonamide
CID 19589557
N-[2-[[3-hydroxy-3-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]propyl]iminomethyl]phenyl]-4-methylbenzenesulfonamide
CID 167530631
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
4-methyl-N-[2-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]benzenesulfonamide
CID 38114717
2-[(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 6154481
4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
CID 4711775
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
N-[(Z)-(2-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 6274738

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide (CID 162786962) is cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/NC(=O)c2ccc[cH-]2)cc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide?
The InChIKey is WCDUDCJHEOZVDN-NZYGGCLTSA-N. The full InChI is InChI=1S/C20H18N3O3S.C5H5.Fe/c1-15-10-12-18(13-11-15)27(25,26)23-19-9-5-4-8-17(19)14-21-22-20(24)16-6-2-3-7-16;1-2-4-5-3-1;/h2-14,23H,1H3,(H,22,24);1-5H;/q2*-1;+2/b21-14+;;.
What are the key properties of cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide?
cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide has a molecular weight of 501.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;iron(2+);N-[(E)-[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]cyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 162786962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).