ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C28H24ClN3O6S — CID 126035217

IUPACethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C28H24ClN3O6S/c1-2-37-28(34)21-10-8-20(9-11-21)26-17-14-24(38-26)18-30-31-27(33)19-32(23-6-4-3-5-7-23)39(35,36)25-15-12-22(29)13-16-25/h3-18H,2,19H2,1H3,(H,31,33)/b30-18-
InChIKeySLPWDIZMHJQGEV-YKQZZPSBSA-N
MW566.04 g/mol
LogP5.12
Rot. Bonds10

About ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126035217) has the molecular formula C28H24ClN3O6S and a molecular weight of 566.04 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126035217
Molecular FormulaC28H24ClN3O6S
Molecular Weight566.04 g/mol
Exact Mass565.11
IUPAC Nameethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C28H24ClN3O6S/c1-2-37-28(34)21-10-8-20(9-11-21)26-17-14-24(38-26)18-30-31-27(33)19-32(23-6-4-3-5-7-23)39(35,36)25-15-12-22(29)13-16-25/h3-18H,2,19H2,1H3,(H,31,33)/b30-18-
InChIKeySLPWDIZMHJQGEV-YKQZZPSBSA-N
XLogP5.12
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.04
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[(Z)-[[2-[benzenesulfonyl(pyridin-2-yl)amino]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6040364
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5020035
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6876748
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 51901785
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 92644255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126035217) is ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is SLPWDIZMHJQGEV-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H24ClN3O6S/c1-2-37-28(34)21-10-8-20(9-11-21)26-17-14-24(38-26)18-30-31-27(33)19-32(23-6-4-3-5-7-23)39(35,36)25-15-12-22(29)13-16-25/h3-18H,2,19H2,1H3,(H,31,33)/b30-18-.
What are the key properties of ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 566.04 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126035217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).