N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

C22H21N3O6S — CID 2434161

IUPACN-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)c(O)c3)c2)cc1
InChIInChI=1S/C22H21N3O6S/c1-30-18-9-7-17(8-10-18)25-32(28,29)19-5-3-4-16(13-19)22(27)24-23-14-15-6-11-21(31-2)20(26)12-15/h3-14,25-26H,1-2H3,(H,24,27)
InChIKeyWLCFTNFGGKQSPC-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.97
Rot. Bonds8

About N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide

N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 2434161) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID2434161
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC NameN-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)c(O)c3)c2)cc1
InChIInChI=1S/C22H21N3O6S/c1-30-18-9-7-17(8-10-18)25-32(28,29)19-5-3-4-16(13-19)22(27)24-23-14-15-6-11-21(31-2)20(26)12-15/h3-14,25-26H,1-2H3,(H,24,27)
InChIKeyWLCFTNFGGKQSPC-UHFFFAOYSA-N
XLogP2.97
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 2434161) is N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NN=Cc3ccc(OC)c(O)c3)c2)cc1.
What is the InChIKey of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is WLCFTNFGGKQSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-30-18-9-7-17(8-10-18)25-32(28,29)19-5-3-4-16(13-19)22(27)24-23-14-15-6-11-21(31-2)20(26)12-15/h3-14,25-26H,1-2H3,(H,24,27).
What are the key properties of N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 455.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2434161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).