[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate

C30H24ClN3O6S — CID 6070732

IUPAC[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H24ClN3O6S/c1-39-28-19-22(11-17-27(28)40-29(35)18-12-21-7-3-2-4-8-21)20-32-33-30(36)25-9-5-6-10-26(25)34-41(37,38)24-15-13-23(31)14-16-24/h2-20,34H,1H3,(H,33,36)/b18-12+,32-20-
InChIKeyDHFVNTMSLIBZNI-UMQADKONSA-N
MW590.06 g/mol
LogP5.53
Rot. Bonds10

About [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate

[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6070732) has the molecular formula C30H24ClN3O6S and a molecular weight of 590.06 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
PubChem CID6070732
Molecular FormulaC30H24ClN3O6S
Molecular Weight590.06 g/mol
Exact Mass589.11
IUPAC Name[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H24ClN3O6S/c1-39-28-19-22(11-17-27(28)40-29(35)18-12-21-7-3-2-4-8-21)20-32-33-30(36)25-9-5-6-10-26(25)34-41(37,38)24-15-13-23(31)14-16-24/h2-20,34H,1H3,(H,33,36)/b18-12+,32-20-
InChIKeyDHFVNTMSLIBZNI-UMQADKONSA-N
XLogP5.53
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 4690098
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024110
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
2-[(4-chlorophenyl)sulfonylamino]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 6283942
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
4-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 4586395
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225417
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3696293
[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126002554

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate (CID 6070732) is [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate is COc1cc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is DHFVNTMSLIBZNI-UMQADKONSA-N. The full InChI is InChI=1S/C30H24ClN3O6S/c1-39-28-19-22(11-17-27(28)40-29(35)18-12-21-7-3-2-4-8-21)20-32-33-30(36)25-9-5-6-10-26(25)34-41(37,38)24-15-13-23(31)14-16-24/h2-20,34H,1H3,(H,33,36)/b18-12+,32-20-.
What are the key properties of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate?
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 590.06 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6070732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).