2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide

C23H21BrCl2N2O3S — CID 170256129

IUPAC2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide
SMILESO=S(=O)(NC1CCC1)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C23H21BrCl2N2O3S/c24-16-9-20(25)19(21(26)10-16)11-18-12-23(32(29,30)28-17-7-4-8-17)22(13-27-18)31-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,17,28H,4,7-8,11,14H2
InChIKeyAXFPGKWSSQYLKH-UHFFFAOYSA-N
MW556.31 g/mol
LogP6.15
Rot. Bonds8

About 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide

2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide (PubChem CID 170256129) has the molecular formula C23H21BrCl2N2O3S and a molecular weight of 556.31 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide
PubChem CID170256129
Molecular FormulaC23H21BrCl2N2O3S
Molecular Weight556.31 g/mol
Exact Mass553.98
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide
SMILESO=S(=O)(NC1CCC1)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C23H21BrCl2N2O3S/c24-16-9-20(25)19(21(26)10-16)11-18-12-23(32(29,30)28-17-7-4-8-17)22(13-27-18)31-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,17,28H,4,7-8,11,14H2
InChIKeyAXFPGKWSSQYLKH-UHFFFAOYSA-N
XLogP6.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.31
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide (CID 170256129) is 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide is O=S(=O)(NC1CCC1)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide?
The InChIKey is AXFPGKWSSQYLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O3S/c24-16-9-20(25)19(21(26)10-16)11-18-12-23(32(29,30)28-17-7-4-8-17)22(13-27-18)31-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-13,17,28H,4,7-8,11,14H2.
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide?
2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide has a molecular weight of 556.31 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-cyclobutyl-5-phenylmethoxypyridine-4-sulfonamide is sourced from PubChem (CID 170256129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).