4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide

C24H28N4O4S — CID 70701364

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(N4CCNCC4)cc3)cc2)c1O
InChIInChI=1S/C24H28N4O4S/c1-32-23-4-2-3-18(24(23)29)17-26-19-7-11-22(12-8-19)33(30,31)27-20-5-9-21(10-6-20)28-15-13-25-14-16-28/h2-12,25-27,29H,13-17H2,1H3
InChIKeyYFJVIPWBEBHHAX-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.22
Rot. Bonds8

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide (PubChem CID 70701364) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
PubChem CID70701364
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(N4CCNCC4)cc3)cc2)c1O
InChIInChI=1S/C24H28N4O4S/c1-32-23-4-2-3-18(24(23)29)17-26-19-7-11-22(12-8-19)33(30,31)27-20-5-9-21(10-6-20)28-15-13-25-14-16-28/h2-12,25-27,29H,13-17H2,1H3
InChIKeyYFJVIPWBEBHHAX-UHFFFAOYSA-N
XLogP3.22
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-piperazin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide (CID 70701364) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(N4CCNCC4)cc3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide?
The InChIKey is YFJVIPWBEBHHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-32-23-4-2-3-18(24(23)29)17-26-19-7-11-22(12-8-19)33(30,31)27-20-5-9-21(10-6-20)28-15-13-25-14-16-28/h2-12,25-27,29H,13-17H2,1H3.
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 70701364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).