N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane

C18H22BrCl2N3O4S — CID 142264030

IUPACN-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane
SMILESCC.CO/C=C\C(C)COc1nc(Br)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H16BrCl2N3O4S.C2H6/c1-10(6-7-25-2)9-26-16-15(20-8-13(17)21-16)22-27(23,24)12-5-3-4-11(18)14(12)19;1-2/h3-8,10H,9H2,1-2H3,(H,20,22);1-2H3/b7-6-;
InChIKeyVCESUCMXADENDL-NAFXZHHSSA-N
MW527.27 g/mol
LogP5.55
Rot. Bonds8

About N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane

N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane (PubChem CID 142264030) has the molecular formula C18H22BrCl2N3O4S and a molecular weight of 527.27 g/mol. Its IUPAC name is N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane
PubChem CID142264030
Molecular FormulaC18H22BrCl2N3O4S
Molecular Weight527.27 g/mol
Exact Mass524.99
IUPAC NameN-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane
SMILESCC.CO/C=C\C(C)COc1nc(Br)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H16BrCl2N3O4S.C2H6/c1-10(6-7-25-2)9-26-16-15(20-8-13(17)21-16)22-27(23,24)12-5-3-4-11(18)14(12)19;1-2/h3-8,10H,9H2,1-2H3,(H,20,22);1-2H3/b7-6-;
InChIKeyVCESUCMXADENDL-NAFXZHHSSA-N
XLogP5.55
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.27
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 10239030
N-[5-bromo-3-(thiophen-3-ylmethoxy)pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 59168194
2,3-dichloro-N-(3-methoxy-5-methylsulfonylpyrazin-2-yl)benzenesulfonamide
CID 59168213
2,3-dichloro-N-[5-chloro-3-[(6-methoxy-3-pyridinyl)methoxy]pyrazin-2-yl]benzenesulfonamide
CID 10288760
CID 88884945
CID 88884945
N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide
CID 172750895
N-[3-(1H-benzimidazol-2-ylmethoxy)-5-chloropyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 11504010
N-[5-[4-(2-aminopropyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 69421245
N-(5-bromo-3-methoxy-6-methylpyrazin-2-yl)-2,3-dichlorobenzenesulfonamide
CID 59168221
N-[5-[(5-bromo-3-methoxypyrazin-2-yl)sulfamoyl]naphthalen-1-yl]-N-phenylmethoxyformamide
CID 57221955
2-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylacetamide
CID 59168102
N-[5,6-bis(hydroxymethyl)-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 10309586

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane?
The IUPAC name of N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane (CID 142264030) is N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane.
What is the SMILES notation for N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane?
The canonical SMILES for N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane is CC.CO/C=C\C(C)COc1nc(Br)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane?
The InChIKey is VCESUCMXADENDL-NAFXZHHSSA-N. The full InChI is InChI=1S/C16H16BrCl2N3O4S.C2H6/c1-10(6-7-25-2)9-26-16-15(20-8-13(17)21-16)22-27(23,24)12-5-3-4-11(18)14(12)19;1-2/h3-8,10H,9H2,1-2H3,(H,20,22);1-2H3/b7-6-;.
What are the key properties of N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane?
N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane has a molecular weight of 527.27 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-[(Z)-4-methoxy-2-methylbut-3-enoxy]pyrazin-2-yl]-2,3-dichlorobenzenesulfonamide;ethane is sourced from PubChem (CID 142264030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).