4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide

C31H30ClN3O5S — CID 98093167

IUPAC4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C31H30ClN3O5S/c1-21-27(32)11-8-12-28(21)35(41(37,38)26-9-6-5-7-10-26)20-23-13-15-24(16-14-23)31(36)34-33-22(2)25-17-18-29(39-3)30(19-25)40-4/h5-19H,20H2,1-4H3,(H,34,36)/b33-22-
InChIKeyXGWFVMVVKAJYRU-NVMPUMLXSA-N
MW592.12 g/mol
LogP6.22
Rot. Bonds10

About 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide (PubChem CID 98093167) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
PubChem CID98093167
Molecular FormulaC31H30ClN3O5S
Molecular Weight592.12 g/mol
Exact Mass591.16
IUPAC Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C31H30ClN3O5S/c1-21-27(32)11-8-12-28(21)35(41(37,38)26-9-6-5-7-10-26)20-23-13-15-24(16-14-23)31(36)34-33-22(2)25-17-18-29(39-3)30(19-25)40-4/h5-19H,20H2,1-4H3,(H,34,36)/b33-22-
InChIKeyXGWFVMVVKAJYRU-NVMPUMLXSA-N
XLogP6.22
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide
CID 92644406
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 3274106
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
4-[benzenesulfonyl(methyl)amino]-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4562303
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 27088718
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 98056542
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588318
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 98056557
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033421
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide
CID 43879006
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide (CID 98093167) is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide is COc1ccc(/C(C)=N\NC(=O)c2ccc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccccc3)cc2)cc1OC.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The InChIKey is XGWFVMVVKAJYRU-NVMPUMLXSA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c1-21-27(32)11-8-12-28(21)35(41(37,38)26-9-6-5-7-10-26)20-23-13-15-24(16-14-23)31(36)34-33-22(2)25-17-18-29(39-3)30(19-25)40-4/h5-19H,20H2,1-4H3,(H,34,36)/b33-22-.
What are the key properties of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide has a molecular weight of 592.12 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 98093167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).