4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide

C16H20N2O4S — CID 90656468

IUPAC4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(O)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H20N2O4S/c1-22-14-4-7-16(19)13(10-14)11-18-9-8-12-2-5-15(6-3-12)23(17,20)21/h2-7,10,18-19H,8-9,11H2,1H3,(H2,17,20,21)
InChIKeyGCDXRIFHMLISMY-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.38
Rot. Bonds7

About 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 90656468) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID90656468
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(O)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H20N2O4S/c1-22-14-4-7-16(19)13(10-14)11-18-9-8-12-2-5-15(6-3-12)23(17,20)21/h2-7,10,18-19H,8-9,11H2,1H3,(H2,17,20,21)
InChIKeyGCDXRIFHMLISMY-UHFFFAOYSA-N
XLogP1.38
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 90656468) is 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is COc1ccc(O)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is GCDXRIFHMLISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-22-14-4-7-16(19)13(10-14)11-18-9-8-12-2-5-15(6-3-12)23(17,20)21/h2-7,10,18-19H,8-9,11H2,1H3,(H2,17,20,21).
What are the key properties of 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 90656468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).