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

C19H17BrN4O3S — CID 607881

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)n1
InChIInChI=1S/C19H17BrN4O3S/c1-12-9-13(2)23-19(22-12)24-28(26,27)17-6-4-16(5-7-17)21-11-14-10-15(20)3-8-18(14)25/h3-11,25H,1-2H3,(H,22,23,24)/b21-11+
InChIKeyLTOCDNSKAMOTPF-SRZZPIQSSA-N
MW461.34 g/mol
LogP4.11
Rot. Bonds5

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

4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 607881) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID607881
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)n1
InChIInChI=1S/C19H17BrN4O3S/c1-12-9-13(2)23-19(22-12)24-28(26,27)17-6-4-16(5-7-17)21-11-14-10-15(20)3-8-18(14)25/h3-11,25H,1-2H3,(H,22,23,24)/b21-11+
InChIKeyLTOCDNSKAMOTPF-SRZZPIQSSA-N
XLogP4.11
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.11
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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 607881) is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)n1.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is LTOCDNSKAMOTPF-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-12-9-13(2)23-19(22-12)24-28(26,27)17-6-4-16(5-7-17)21-11-14-10-15(20)3-8-18(14)25/h3-11,25H,1-2H3,(H,22,23,24)/b21-11+.
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 461.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 607881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).