4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C29H26ClN3O5S — CID 137059961

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C29H26ClN3O5S/c1-20-8-14-24(30)17-26(20)33(39(36,37)25-6-4-3-5-7-25)19-21-9-12-23(13-10-21)29(35)32-31-18-22-11-15-27(34)28(16-22)38-2/h3-18,34H,19H2,1-2H3,(H,32,35)/b31-18-
InChIKeyVMNYQHDFUXFHJI-MNBJERMJSA-N
MW564.06 g/mol
LogP5.52
Rot. Bonds9

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 137059961) has the molecular formula C29H26ClN3O5S and a molecular weight of 564.06 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID137059961
Molecular FormulaC29H26ClN3O5S
Molecular Weight564.06 g/mol
Exact Mass563.13
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C29H26ClN3O5S/c1-20-8-14-24(30)17-26(20)33(39(36,37)25-6-4-3-5-7-25)19-21-9-12-23(13-10-21)29(35)32-31-18-22-11-15-27(34)28(16-22)38-2/h3-18,34H,19H2,1-2H3,(H,32,35)/b31-18-
InChIKeyVMNYQHDFUXFHJI-MNBJERMJSA-N
XLogP5.52
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090582
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126191079
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide
CID 98069211
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 135551685
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 98056557

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 137059961) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)ccc1O.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is VMNYQHDFUXFHJI-MNBJERMJSA-N. The full InChI is InChI=1S/C29H26ClN3O5S/c1-20-8-14-24(30)17-26(20)33(39(36,37)25-6-4-3-5-7-25)19-21-9-12-23(13-10-21)29(35)32-31-18-22-11-15-27(34)28(16-22)38-2/h3-18,34H,19H2,1-2H3,(H,32,35)/b31-18-.
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 564.06 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137059961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).