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

C17H17N3O4S2 — CID 1079730

IUPAC4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)c1
InChIInChI=1S/C17H17N3O4S2/c1-24-14-5-2-12(16(21)10-14)11-19-13-3-6-15(7-4-13)26(22,23)20-17-18-8-9-25-17/h2-10,19,21H,11H2,1H3,(H,18,20)
InChIKeyIHQVIJXMMBYWEJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.27
Rot. Bonds7

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

4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 1079730) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID1079730
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)c1
InChIInChI=1S/C17H17N3O4S2/c1-24-14-5-2-12(16(21)10-14)11-19-13-3-6-15(7-4-13)26(22,23)20-17-18-8-9-25-17/h2-10,19,21H,11H2,1H3,(H,18,20)
InChIKeyIHQVIJXMMBYWEJ-UHFFFAOYSA-N
XLogP3.27
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.27
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-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 1079730) is 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)c1.
What is the InChIKey of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IHQVIJXMMBYWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-24-14-5-2-12(16(21)10-14)11-19-13-3-6-15(7-4-13)26(22,23)20-17-18-8-9-25-17/h2-10,19,21H,11H2,1H3,(H,18,20).
What are the key properties of 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 1079730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).