2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride

C19H13BrCl3NO3S — CID 158035120

IUPAC2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C19H13BrCl3NO3S/c20-13-6-16(21)15(17(22)7-13)8-14-9-19(28(23,25)26)18(10-24-14)27-11-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2
InChIKeyGGAAZPPCLGDBLX-UHFFFAOYSA-N
MW521.65 g/mol
LogP6.25
Rot. Bonds6

About 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride

2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride (PubChem CID 158035120) has the molecular formula C19H13BrCl3NO3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride
PubChem CID158035120
Molecular FormulaC19H13BrCl3NO3S
Molecular Weight521.65 g/mol
Exact Mass518.89
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C19H13BrCl3NO3S/c20-13-6-16(21)15(17(22)7-13)8-14-9-19(28(23,25)26)18(10-24-14)27-11-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2
InChIKeyGGAAZPPCLGDBLX-UHFFFAOYSA-N
XLogP6.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride (CID 158035120) is 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride is O=S(=O)(Cl)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride?
The InChIKey is GGAAZPPCLGDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl3NO3S/c20-13-6-16(21)15(17(22)7-13)8-14-9-19(28(23,25)26)18(10-24-14)27-11-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2.
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride?
2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride has a molecular weight of 521.65 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-5-phenylmethoxypyridine-4-sulfonyl chloride is sourced from PubChem (CID 158035120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).