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

C18H15BrCl2N2O4S — CID 166661857

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)NC1CC(O)C1
InChIInChI=1S/C18H15BrCl2N2O4S/c1-26-16-2-9(8-22)15(27-18-13(20)3-10(19)4-14(18)21)7-17(16)28(25)23-11-5-12(24)6-11/h2-4,7,11-12,23-24H,5-6H2,1H3
InChIKeySMUCQADMQLCSPY-UHFFFAOYSA-N
MW506.21 g/mol
LogP4.56
Rot. Bonds6

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

5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide (PubChem CID 166661857) has the molecular formula C18H15BrCl2N2O4S and a molecular weight of 506.21 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide
PubChem CID166661857
Molecular FormulaC18H15BrCl2N2O4S
Molecular Weight506.21 g/mol
Exact Mass503.93
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide
SMILESCOc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)NC1CC(O)C1
InChIInChI=1S/C18H15BrCl2N2O4S/c1-26-16-2-9(8-22)15(27-18-13(20)3-10(19)4-14(18)21)7-17(16)28(25)23-11-5-12(24)6-11/h2-4,7,11-12,23-24H,5-6H2,1H3
InChIKeySMUCQADMQLCSPY-UHFFFAOYSA-N
XLogP4.56
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.21
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methoxybenzenesulfinamide?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide (CID 166661857) is 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide is COc1cc(C#N)c(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)NC1CC(O)C1.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide?
The InChIKey is SMUCQADMQLCSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2O4S/c1-26-16-2-9(8-22)15(27-18-13(20)3-10(19)4-14(18)21)7-17(16)28(25)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-methoxybenzenesulfinamide?
5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide has a molecular weight of 506.21 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-4-cyano-N-(3-hydroxycyclobutyl)-2-methoxybenzenesulfinamide is sourced from PubChem (CID 166661857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).