N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide

C17H15BrClN3O4S — CID 30659130

IUPACN-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide
SMILESCc1cc(N(CCOc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)nc2)no1
InChIInChI=1S/C17H15BrClN3O4S/c1-12-10-17(21-26-12)22(8-9-25-14-4-2-13(18)3-5-14)27(23,24)15-6-7-16(19)20-11-15/h2-7,10-11H,8-9H2,1H3
InChIKeyIYNARNWGFQPMOF-UHFFFAOYSA-N
MW472.75 g/mol
LogP4.07
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide

N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide (PubChem CID 30659130) has the molecular formula C17H15BrClN3O4S and a molecular weight of 472.75 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide
PubChem CID30659130
Molecular FormulaC17H15BrClN3O4S
Molecular Weight472.75 g/mol
Exact Mass470.97
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide
SMILESCc1cc(N(CCOc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)nc2)no1
InChIInChI=1S/C17H15BrClN3O4S/c1-12-10-17(21-26-12)22(8-9-25-14-4-2-13(18)3-5-14)27(23,24)15-6-7-16(19)20-11-15/h2-7,10-11H,8-9H2,1H3
InChIKeyIYNARNWGFQPMOF-UHFFFAOYSA-N
XLogP4.07
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.75
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide (CID 30659130) is N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide is Cc1cc(N(CCOc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)nc2)no1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide?
The InChIKey is IYNARNWGFQPMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O4S/c1-12-10-17(21-26-12)22(8-9-25-14-4-2-13(18)3-5-14)27(23,24)15-6-7-16(19)20-11-15/h2-7,10-11H,8-9H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide?
N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide has a molecular weight of 472.75 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 30659130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).