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

C18H19BrCl2N2O4S — CID 160594450

IUPAC2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CC(C)(C)C1
InChIInChI=1S/C18H19BrCl2N2O4S/c1-18(2)7-11(8-18)23-28(24,25)15-6-16(22-9-14(15)26-3)27-17-12(20)4-10(19)5-13(17)21/h4-6,9,11,23H,7-8H2,1-3H3
InChIKeyVHWRHKKFMSJDTM-UHFFFAOYSA-N
MW510.24 g/mol
LogP5.42
Rot. Bonds6

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

2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide (PubChem CID 160594450) has the molecular formula C18H19BrCl2N2O4S and a molecular weight of 510.24 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide
PubChem CID160594450
Molecular FormulaC18H19BrCl2N2O4S
Molecular Weight510.24 g/mol
Exact Mass507.96
IUPAC Name2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CC(C)(C)C1
InChIInChI=1S/C18H19BrCl2N2O4S/c1-18(2)7-11(8-18)23-28(24,25)15-6-16(22-9-14(15)26-3)27-17-12(20)4-10(19)5-13(17)21/h4-6,9,11,23H,7-8H2,1-3H3
InChIKeyVHWRHKKFMSJDTM-UHFFFAOYSA-N
XLogP5.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.24
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide (CID 160594450) is 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide is COc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CC(C)(C)C1.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
The InChIKey is VHWRHKKFMSJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrCl2N2O4S/c1-18(2)7-11(8-18)23-28(24,25)15-6-16(22-9-14(15)26-3)27-17-12(20)4-10(19)5-13(17)21/h4-6,9,11,23H,7-8H2,1-3H3.
What are the key properties of 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide?
2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide has a molecular weight of 510.24 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenoxy)-N-(3,3-dimethylcyclobutyl)-5-methoxypyridine-4-sulfonamide is sourced from PubChem (CID 160594450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).