2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide

C19H19BrCl2N2O5S — CID 159683050

IUPAC2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NCC(=O)CC1CCC1
InChIInChI=1S/C19H19BrCl2N2O5S/c1-28-16-10-23-18(29-19-14(21)6-12(20)7-15(19)22)8-17(16)30(26,27)24-9-13(25)5-11-3-2-4-11/h6-8,10-11,24H,2-5,9H2,1H3
InChIKeyPKWLZIBJSCFKCS-UHFFFAOYSA-N
MW538.25 g/mol
LogP4.99
Rot. Bonds9

About 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide

2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide (PubChem CID 159683050) has the molecular formula C19H19BrCl2N2O5S and a molecular weight of 538.25 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide
PubChem CID159683050
Molecular FormulaC19H19BrCl2N2O5S
Molecular Weight538.25 g/mol
Exact Mass535.96
IUPAC Name2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NCC(=O)CC1CCC1
InChIInChI=1S/C19H19BrCl2N2O5S/c1-28-16-10-23-18(29-19-14(21)6-12(20)7-15(19)22)8-17(16)30(26,27)24-9-13(25)5-11-3-2-4-11/h6-8,10-11,24H,2-5,9H2,1H3
InChIKeyPKWLZIBJSCFKCS-UHFFFAOYSA-N
XLogP4.99
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.25
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide (CID 159683050) is 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide is COc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NCC(=O)CC1CCC1.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide?
The InChIKey is PKWLZIBJSCFKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O5S/c1-28-16-10-23-18(29-19-14(21)6-12(20)7-15(19)22)8-17(16)30(26,27)24-9-13(25)5-11-3-2-4-11/h6-8,10-11,24H,2-5,9H2,1H3.
What are the key properties of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide?
2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide has a molecular weight of 538.25 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenoxy)-N-(3-cyclobutyl-2-oxopropyl)-5-methoxypyridine-4-sulfonamide is sourced from PubChem (CID 159683050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).