N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide

C29H25BrCl2N8O7S2 — CID 172750895

IUPACN-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide
SMILESCNCc1ccc(COc2nccnc2NS(=O)(=O)c2cccc(Cl)c2Cl)o1.COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C17H16Cl2N4O4S.C12H9BrN4O3S/c1-20-9-11-5-6-12(27-11)10-26-17-16(21-7-8-22-17)23-28(24,25)14-4-2-3-13(18)15(14)19;1-20-12-11(15-7-10(13)16-12)17-21(18,19)9-5-3-2-4-8(9)6-14/h2-8,20H,9-10H2,1H3,(H,21,23);2-5,7H,1H3,(H,15,17)
InChIKeyKIYSOBYSRWQGBQ-UHFFFAOYSA-N
MW812.51 g/mol
LogP5.40
Rot. Bonds12

About N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide

N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide (PubChem CID 172750895) has the molecular formula C29H25BrCl2N8O7S2 and a molecular weight of 812.51 g/mol. Its IUPAC name is N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide
PubChem CID172750895
Molecular FormulaC29H25BrCl2N8O7S2
Molecular Weight812.51 g/mol
Exact Mass809.98
IUPAC NameN-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide
SMILESCNCc1ccc(COc2nccnc2NS(=O)(=O)c2cccc(Cl)c2Cl)o1.COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C17H16Cl2N4O4S.C12H9BrN4O3S/c1-20-9-11-5-6-12(27-11)10-26-17-16(21-7-8-22-17)23-28(24,25)14-4-2-3-13(18)15(14)19;1-20-12-11(15-7-10(13)16-12)17-21(18,19)9-5-3-2-4-8(9)6-14/h2-8,20H,9-10H2,1H3,(H,21,23);2-5,7H,1H3,(H,15,17)
InChIKeyKIYSOBYSRWQGBQ-UHFFFAOYSA-N
XLogP5.40
TPSA211.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.51
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 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) is N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide is CNCc1ccc(COc2nccnc2NS(=O)(=O)c2cccc(Cl)c2Cl)o1.COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1C#N.
What is the InChIKey of N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is KIYSOBYSRWQGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4S.C12H9BrN4O3S/c1-20-9-11-5-6-12(27-11)10-26-17-16(21-7-8-22-17)23-28(24,25)14-4-2-3-13(18)15(14)19;1-20-12-11(15-7-10(13)16-12)17-21(18,19)9-5-3-2-4-8(9)6-14/h2-8,20H,9-10H2,1H3,(H,21,23);2-5,7H,1H3,(H,15,17).
What are the key properties of N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide?
N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 812.51 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methoxypyrazin-2-yl)-2-cyanobenzenesulfonamide;2,3-dichloro-N-[3-[[5-(methylaminomethyl)furan-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 172750895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).