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

C18H18N2O4S2 — CID 70701372

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3cccs3)cc2)c1O
InChIInChI=1S/C18H18N2O4S2/c1-24-16-5-2-4-13(18(16)21)12-19-14-7-9-15(10-8-14)26(22,23)20-17-6-3-11-25-17/h2-11,19-21H,12H2,1H3
InChIKeyYPCPOQLSBIJODO-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.88
Rot. Bonds7

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

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide (PubChem CID 70701372) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide
PubChem CID70701372
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3cccs3)cc2)c1O
InChIInChI=1S/C18H18N2O4S2/c1-24-16-5-2-4-13(18(16)21)12-19-14-7-9-15(10-8-14)26(22,23)20-17-6-3-11-25-17/h2-11,19-21H,12H2,1H3
InChIKeyYPCPOQLSBIJODO-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.88
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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Related Compounds

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-phenylbenzenesulfonamide
CID 70701387
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 70701435
N-(3-tert-butylphenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 76321347
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 76332191
4-[(2,3-Dimethoxybenzyl)amino]benzenesulfonamide
CID 834458
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperidin-4-ylphenyl)benzenesulfonamide
CID 70701358
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
CID 70701364
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-phenylphenyl)benzenesulfonamide
CID 70701384
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
CID 70701413
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-methoxyphenyl)benzenesulfonamide
CID 70701438
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(3-piperidin-4-ylphenyl)benzenesulfonamide
CID 76317617
CID 70701359
CID 70701359

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide (CID 70701372) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccs3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide?
The InChIKey is YPCPOQLSBIJODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-24-16-5-2-4-13(18(16)21)12-19-14-7-9-15(10-8-14)26(22,23)20-17-6-3-11-25-17/h2-11,19-21H,12H2,1H3.
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-thiophen-2-ylbenzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 3.88, 7 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-thiophen-2-ylbenzenesulfonamide is sourced from PubChem (CID 70701372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).