2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide

C23H21BrCl2N2O4S — CID 159100560

IUPAC2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide
SMILESO=S(=O)(NC1CC(O)C1)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C23H21BrCl2N2O4S/c24-15-6-20(25)19(21(26)7-15)10-16-11-23(33(30,31)28-17-8-18(29)9-17)22(12-27-16)32-13-14-4-2-1-3-5-14/h1-7,11-12,17-18,28-29H,8-10,13H2
InChIKeyMBUBGISMUTUAMF-UHFFFAOYSA-N
MW572.31 g/mol
LogP5.12
Rot. Bonds8

About 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide

2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide (PubChem CID 159100560) has the molecular formula C23H21BrCl2N2O4S and a molecular weight of 572.31 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide
PubChem CID159100560
Molecular FormulaC23H21BrCl2N2O4S
Molecular Weight572.31 g/mol
Exact Mass569.98
IUPAC Name2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide
SMILESO=S(=O)(NC1CC(O)C1)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1
InChIInChI=1S/C23H21BrCl2N2O4S/c24-15-6-20(25)19(21(26)7-15)10-16-11-23(33(30,31)28-17-8-18(29)9-17)22(12-27-16)32-13-14-4-2-1-3-5-14/h1-7,11-12,17-18,28-29H,8-10,13H2
InChIKeyMBUBGISMUTUAMF-UHFFFAOYSA-N
XLogP5.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.31
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide?
The IUPAC name of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide (CID 159100560) is 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide.
What is the SMILES notation for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide?
The canonical SMILES for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide is O=S(=O)(NC1CC(O)C1)c1cc(Cc2c(Cl)cc(Br)cc2Cl)ncc1OCc1ccccc1.
What is the InChIKey of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide?
The InChIKey is MBUBGISMUTUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O4S/c24-15-6-20(25)19(21(26)7-15)10-16-11-23(33(30,31)28-17-8-18(29)9-17)22(12-27-16)32-13-14-4-2-1-3-5-14/h1-7,11-12,17-18,28-29H,8-10,13H2.
What are the key properties of 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide?
2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide has a molecular weight of 572.31 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dichlorophenyl)methyl]-N-(3-hydroxycyclobutyl)-5-phenylmethoxypyridine-4-sulfonamide is sourced from PubChem (CID 159100560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).