4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide

C21H22N2O5S — CID 70701438

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(NCc3cccc(OC)c3O)cc2)c1
InChIInChI=1S/C21H22N2O5S/c1-27-18-7-4-6-17(13-18)23-29(25,26)19-11-9-16(10-12-19)22-14-15-5-3-8-20(28-2)21(15)24/h3-13,22-24H,14H2,1-2H3
InChIKeyQPTOKTRSIHJQGV-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.82
Rot. Bonds8

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide (PubChem CID 70701438) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide
PubChem CID70701438
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(NCc3cccc(OC)c3O)cc2)c1
InChIInChI=1S/C21H22N2O5S/c1-27-18-7-4-6-17(13-18)23-29(25,26)19-11-9-16(10-12-19)22-14-15-5-3-8-20(28-2)21(15)24/h3-13,22-24H,14H2,1-2H3
InChIKeyQPTOKTRSIHJQGV-UHFFFAOYSA-N
XLogP3.82
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide (CID 70701438) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide is COc1cccc(NS(=O)(=O)c2ccc(NCc3cccc(OC)c3O)cc2)c1.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide?
The InChIKey is QPTOKTRSIHJQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-18-7-4-6-17(13-18)23-29(25,26)19-11-9-16(10-12-19)22-14-15-5-3-8-20(28-2)21(15)24/h3-13,22-24H,14H2,1-2H3.
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 70701438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).