N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide

C19H10Cl4N4O5S — CID 3637770

IUPACN-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C19H10Cl4N4O5S/c1-32-17-16(24-6-7-25-17)26-33(30,31)9-4-2-8(3-5-9)27-18(28)10-11(19(27)29)13(21)15(23)14(22)12(10)20/h2-7H,1H3,(H,24,26)
InChIKeyJHBPSOIVVLUIQH-UHFFFAOYSA-N
MW548.19 g/mol
LogP4.70
Rot. Bonds5

About N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide

N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide (PubChem CID 3637770) has the molecular formula C19H10Cl4N4O5S and a molecular weight of 548.19 g/mol. Its IUPAC name is N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
PubChem CID3637770
Molecular FormulaC19H10Cl4N4O5S
Molecular Weight548.19 g/mol
Exact Mass545.91
IUPAC NameN-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C19H10Cl4N4O5S/c1-32-17-16(24-6-7-25-17)26-33(30,31)9-4-2-8(3-5-9)27-18(28)10-11(19(27)29)13(21)15(23)14(22)12(10)20/h2-7H,1H3,(H,24,26)
InChIKeyJHBPSOIVVLUIQH-UHFFFAOYSA-N
XLogP4.70
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.19
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
CID 170923254
4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;chloroform
CID 68857071
N-(3-methoxypyrazin-2-yl)-4-nitrobenzenesulfonamide
CID 101043457
4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;ethanol
CID 68855747
2-chloro-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
CID 22693790
1-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 3424492
N-(3-chloropyrazin-2-yl)-4-methoxybenzenesulfonamide
CID 102989975
N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-4-propan-2-ylbenzamide
CID 54783017
methyl 3-amino-4-cyano-1-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate
CID 168545837
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
CID 3878914
2-cyano-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]acetamide
CID 168520143
3-(2-chlorophenyl)-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]propanamide
CID 54783023

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide (CID 3637770) is N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide is COc1nccnc1NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The InChIKey is JHBPSOIVVLUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl4N4O5S/c1-32-17-16(24-6-7-25-17)26-33(30,31)9-4-2-8(3-5-9)27-18(28)10-11(19(27)29)13(21)15(23)14(22)12(10)20/h2-7H,1H3,(H,24,26).
What are the key properties of N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide?
N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide has a molecular weight of 548.19 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3637770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).