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

C18H18N4O4S — CID 70701382

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1O
InChIInChI=1S/C18H18N4O4S/c1-26-16-5-2-4-13(17(16)23)12-21-14-6-8-15(9-7-14)27(24,25)22-18-19-10-3-11-20-18/h2-11,21,23H,12H2,1H3,(H,19,20,22)
InChIKeySOQUQEVAQYAINF-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.60
Rot. Bonds7

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

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 70701382) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID70701382
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1O
InChIInChI=1S/C18H18N4O4S/c1-26-16-5-2-4-13(17(16)23)12-21-14-6-8-15(9-7-14)27(24,25)22-18-19-10-3-11-20-18/h2-11,21,23H,12H2,1H3,(H,19,20,22)
InChIKeySOQUQEVAQYAINF-UHFFFAOYSA-N
XLogP2.60
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.60
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-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 70701382) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is SOQUQEVAQYAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-26-16-5-2-4-13(17(16)23)12-21-14-6-8-15(9-7-14)27(24,25)22-18-19-10-3-11-20-18/h2-11,21,23H,12H2,1H3,(H,19,20,22).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 2.60, 7 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-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 70701382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).