N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate

C43H39Cl4N11O13S2 — CID 172957716

IUPACN-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)/C(C#N)=N\Nc1cc(Cl)c(Oc2cc(S(=O)(=O)NC3CCC3)c(OC)cn2)c(Cl)c1.COc1cnc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C23H23Cl2N5O7S.C20H16Cl2N6O6S/c1-3-36-22(32)9-18(31)17(11-26)29-28-14-7-15(24)23(16(25)8-14)37-21-10-20(19(35-2)12-27-21)38(33,34)30-13-5-4-6-13;1-33-15-9-24-17(7-16(15)35(31,32)27-10-3-2-4-10)34-18-12(21)5-11(6-13(18)22)28-20(30)25-19(29)14(8-23)26-28/h7-8,10,12-13,28,30H,3-6,9H2,1-2H3;5-7,9-10,27H,2-4H2,1H3,(H,25,29,30)/b29-17-;
InChIKeyVWOOSUCUJPNBRD-LXGUANRDSA-N
MW1123.79 g/mol
LogP5.96
Rot. Bonds19

About N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate

N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate (PubChem CID 172957716) has the molecular formula C43H39Cl4N11O13S2 and a molecular weight of 1123.79 g/mol. Its IUPAC name is N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate.

Molecular Properties

Compound NameN-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate
PubChem CID172957716
Molecular FormulaC43H39Cl4N11O13S2
Molecular Weight1123.79 g/mol
Exact Mass1121.09
IUPAC NameN-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)/C(C#N)=N\Nc1cc(Cl)c(Oc2cc(S(=O)(=O)NC3CCC3)c(OC)cn2)c(Cl)c1.COc1cnc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C23H23Cl2N5O7S.C20H16Cl2N6O6S/c1-3-36-22(32)9-18(31)17(11-26)29-28-14-7-15(24)23(16(25)8-14)37-21-10-20(19(35-2)12-27-21)38(33,34)30-13-5-4-6-13;1-33-15-9-24-17(7-16(15)35(31,32)27-10-3-2-4-10)34-18-12(21)5-11(6-13(18)22)28-20(30)25-19(29)14(8-23)26-28/h7-8,10,12-13,28,30H,3-6,9H2,1-2H3;5-7,9-10,27H,2-4H2,1H3,(H,25,29,30)/b29-17-;
InChIKeyVWOOSUCUJPNBRD-LXGUANRDSA-N
XLogP5.96
TPSA338.13 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.79
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate?
The IUPAC name of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate (CID 172957716) is N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate.
What is the SMILES notation for N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate?
The canonical SMILES for N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate is CCOC(=O)CC(=O)/C(C#N)=N\Nc1cc(Cl)c(Oc2cc(S(=O)(=O)NC3CCC3)c(OC)cn2)c(Cl)c1.COc1cnc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate?
The InChIKey is VWOOSUCUJPNBRD-LXGUANRDSA-N. The full InChI is InChI=1S/C23H23Cl2N5O7S.C20H16Cl2N6O6S/c1-3-36-22(32)9-18(31)17(11-26)29-28-14-7-15(24)23(16(25)8-14)37-21-10-20(19(35-2)12-27-21)38(33,34)30-13-5-4-6-13;1-33-15-9-24-17(7-16(15)35(31,32)27-10-3-2-4-10)34-18-12(21)5-11(6-13(18)22)28-20(30)25-19(29)14(8-23)26-28/h7-8,10,12-13,28,30H,3-6,9H2,1-2H3;5-7,9-10,27H,2-4H2,1H3,(H,25,29,30)/b29-17-;.
What are the key properties of N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate?
N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate has a molecular weight of 1123.79 g/mol, XLogP of 5.96, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate is sourced from PubChem (CID 172957716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).