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

C25H29N3O4S — CID 70701358

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(C4CCNCC4)cc3)cc2)c1O
InChIInChI=1S/C25H29N3O4S/c1-32-24-4-2-3-20(25(24)29)17-27-21-9-11-23(12-10-21)33(30,31)28-22-7-5-18(6-8-22)19-13-15-26-16-14-19/h2-12,19,26-29H,13-17H2,1H3
InChIKeyRFWWUFKOSJHTCL-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.28
Rot. Bonds8

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

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide (PubChem CID 70701358) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
PubChem CID70701358
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(C4CCNCC4)cc3)cc2)c1O
InChIInChI=1S/C25H29N3O4S/c1-32-24-4-2-3-20(25(24)29)17-27-21-9-11-23(12-10-21)33(30,31)28-22-7-5-18(6-8-22)19-13-15-26-16-14-19/h2-12,19,26-29H,13-17H2,1H3
InChIKeyRFWWUFKOSJHTCL-UHFFFAOYSA-N
XLogP4.28
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.28
H-Bond Donors ≤ 54
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-(4-piperidin-4-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide (CID 70701358) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(C4CCNCC4)cc3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide?
The InChIKey is RFWWUFKOSJHTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-32-24-4-2-3-20(25(24)29)17-27-21-9-11-23(12-10-21)33(30,31)28-22-7-5-18(6-8-22)19-13-15-26-16-14-19/h2-12,19,26-29H,13-17H2,1H3.
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 70701358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).