4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C19H16Cl2N4O3S — CID 2796420

IUPAC4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)n1
InChIInChI=1S/C19H16Cl2N4O3S/c1-11-7-12(2)24-19(23-11)25-29(27,28)16-5-3-15(4-6-16)22-10-13-8-14(20)9-17(21)18(13)26/h3-10,26H,1-2H3,(H,23,24,25)/b22-10+
InChIKeyIJCLQWODFQUARZ-LSHDLFTRSA-N
MW451.34 g/mol
LogP4.66
Rot. Bonds5

About 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 2796420) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID2796420
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC Name4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)n1
InChIInChI=1S/C19H16Cl2N4O3S/c1-11-7-12(2)24-19(23-11)25-29(27,28)16-5-3-15(4-6-16)22-10-13-8-14(20)9-17(21)18(13)26/h3-10,26H,1-2H3,(H,23,24,25)/b22-10+
InChIKeyIJCLQWODFQUARZ-LSHDLFTRSA-N
XLogP4.66
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 2796420) is 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)n1.
What is the InChIKey of 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is IJCLQWODFQUARZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S/c1-11-7-12(2)24-19(23-11)25-29(27,28)16-5-3-15(4-6-16)22-10-13-8-14(20)9-17(21)18(13)26/h3-10,26H,1-2H3,(H,23,24,25)/b22-10+.
What are the key properties of 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 451.34 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 2796420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).