2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid

C29H24ClN3O5S — CID 98056349

IUPAC2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)N/N=C\c2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24ClN3O5S/c1-20-11-16-24(30)17-27(20)33(39(37,38)25-8-3-2-4-9-25)19-21-12-14-22(15-13-21)28(34)32-31-18-23-7-5-6-10-26(23)29(35)36/h2-18H,19H2,1H3,(H,32,34)(H,35,36)/b31-18-
InChIKeyIVZDCWAQWPUMCN-MNBJERMJSA-N
MW562.05 g/mol
LogP5.51
Rot. Bonds9

About 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 98056349) has the molecular formula C29H24ClN3O5S and a molecular weight of 562.05 g/mol. Its IUPAC name is 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID98056349
Molecular FormulaC29H24ClN3O5S
Molecular Weight562.05 g/mol
Exact Mass561.11
IUPAC Name2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)N/N=C\c2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24ClN3O5S/c1-20-11-16-24(30)17-27(20)33(39(37,38)25-8-3-2-4-9-25)19-21-12-14-22(15-13-21)28(34)32-31-18-23-7-5-6-10-26(23)29(35)36/h2-18H,19H2,1H3,(H,32,34)(H,35,36)/b31-18-
InChIKeyIVZDCWAQWPUMCN-MNBJERMJSA-N
XLogP5.51
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137059961
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide
CID 98069211
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 98056542
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090582
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126191079
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135916009
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879462

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid (CID 98056349) is 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N/N=C\c2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is IVZDCWAQWPUMCN-MNBJERMJSA-N. The full InChI is InChI=1S/C29H24ClN3O5S/c1-20-11-16-24(30)17-27(20)33(39(37,38)25-8-3-2-4-9-25)19-21-12-14-22(15-13-21)28(34)32-31-18-23-7-5-6-10-26(23)29(35)36/h2-18H,19H2,1H3,(H,32,34)(H,35,36)/b31-18-.
What are the key properties of 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 562.05 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 98056349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).