4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide

C23H21N3O4S2 — CID 70701434

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(-c4ccccc4)s3)cc2)c1O
InChIInChI=1S/C23H21N3O4S2/c1-30-20-9-5-8-17(22(20)27)14-24-18-10-12-19(13-11-18)32(28,29)26-23-25-15-21(31-23)16-6-3-2-4-7-16/h2-13,15,24,27H,14H2,1H3,(H,25,26)
InChIKeyTVRYXKQZKQZCAF-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.94
Rot. Bonds8

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701434) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701434
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(-c4ccccc4)s3)cc2)c1O
InChIInChI=1S/C23H21N3O4S2/c1-30-20-9-5-8-17(22(20)27)14-24-18-10-12-19(13-11-18)32(28,29)26-23-25-15-21(31-23)16-6-3-2-4-7-16/h2-13,15,24,27H,14H2,1H3,(H,25,26)
InChIKeyTVRYXKQZKQZCAF-UHFFFAOYSA-N
XLogP4.94
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 70701434) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(-c4ccccc4)s3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is TVRYXKQZKQZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-30-20-9-5-8-17(22(20)27)14-24-18-10-12-19(13-11-18)32(28,29)26-23-25-15-21(31-23)16-6-3-2-4-7-16/h2-13,15,24,27H,14H2,1H3,(H,25,26).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 467.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).