4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H14ClN3O3S2 — CID 70701377

IUPAC4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C16H14ClN3O3S2/c17-14-3-1-2-11(15(14)21)10-19-12-4-6-13(7-5-12)25(22,23)20-16-18-8-9-24-16/h1-9,19,21H,10H2,(H,18,20)
InChIKeyVWTWLTRLLPUALI-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.91
Rot. Bonds6

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

4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701377) has the molecular formula C16H14ClN3O3S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701377
Molecular FormulaC16H14ClN3O3S2
Molecular Weight395.89 g/mol
Exact Mass395.02
IUPAC Name4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIInChI=1S/C16H14ClN3O3S2/c17-14-3-1-2-11(15(14)21)10-19-12-4-6-13(7-5-12)25(22,23)20-16-18-8-9-24-16/h1-9,19,21H,10H2,(H,18,20)
InChIKeyVWTWLTRLLPUALI-UHFFFAOYSA-N
XLogP3.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 70701377) is 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(Cl)c2O)cc1.
What is the InChIKey of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VWTWLTRLLPUALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S2/c17-14-3-1-2-11(15(14)21)10-19-12-4-6-13(7-5-12)25(22,23)20-16-18-8-9-24-16/h1-9,19,21H,10H2,(H,18,20).
What are the key properties of 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 395.89 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).