5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide

C18H15BrCl2N2O5S — CID 158801954

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CC(O)C1
InChIInChI=1S/C18H15BrCl2N2O5S/c1-27-16-2-9(8-22)15(28-18-13(20)3-10(19)4-14(18)21)7-17(16)29(25,26)23-11-5-12(24)6-11/h2-4,7,11-12,23-24H,5-6H2,1H3
InChIKeyJMXOWZWGUILBMS-UHFFFAOYSA-N
MW522.20 g/mol
LogP4.23
Rot. Bonds6

About 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide

5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide (PubChem CID 158801954) has the molecular formula C18H15BrCl2N2O5S and a molecular weight of 522.20 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide
PubChem CID158801954
Molecular FormulaC18H15BrCl2N2O5S
Molecular Weight522.20 g/mol
Exact Mass519.93
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CC(O)C1
InChIInChI=1S/C18H15BrCl2N2O5S/c1-27-16-2-9(8-22)15(28-18-13(20)3-10(19)4-14(18)21)7-17(16)29(25,26)23-11-5-12(24)6-11/h2-4,7,11-12,23-24H,5-6H2,1H3
InChIKeyJMXOWZWGUILBMS-UHFFFAOYSA-N
XLogP4.23
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.20
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide (CID 158801954) is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide is COc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CC(O)C1.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide?
The InChIKey is JMXOWZWGUILBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2O5S/c1-27-16-2-9(8-22)15(28-18-13(20)3-10(19)4-14(18)21)7-17(16)29(25,26)23-11-5-12(24)6-11/h2-4,7,11-12,23-24H,5-6H2,1H3.
What are the key properties of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide?
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide has a molecular weight of 522.20 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 158801954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).