2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen

C30H29Br2Cl5N4O12S2 — CID 161134146

IUPAC2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen
SMILESCOC(=O)CN.COC(=O)CNS(=O)(=O)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ncc1OC.COc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.[H][H]
InChIInChI=1S/C15H13BrCl2N2O6S.C12H7BrCl3NO4S.C3H7NO2.H2/c1-24-11-6-19-13(26-15-9(17)3-8(16)4-10(15)18)5-12(11)27(22,23)20-7-14(21)25-2;1-20-9-5-17-11(4-10(9)22(16,18)19)21-12-7(14)2-6(13)3-8(12)15;1-6-3(5)2-4;/h3-6,20H,7H2,1-2H3;2-5H,1H3;2,4H2,1H3;1H
InChIKeyUMOPRKKIHGKWRZ-UHFFFAOYSA-N
MW1038.78 g/mol
LogP7.65
Rot. Bonds12

About 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen

2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen (PubChem CID 161134146) has the molecular formula C30H29Br2Cl5N4O12S2 and a molecular weight of 1038.78 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen
PubChem CID161134146
Molecular FormulaC30H29Br2Cl5N4O12S2
Molecular Weight1038.78 g/mol
Exact Mass1033.80
IUPAC Name2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen
SMILESCOC(=O)CN.COC(=O)CNS(=O)(=O)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ncc1OC.COc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.[H][H]
InChIInChI=1S/C15H13BrCl2N2O6S.C12H7BrCl3NO4S.C3H7NO2.H2/c1-24-11-6-19-13(26-15-9(17)3-8(16)4-10(15)18)5-12(11)27(22,23)20-7-14(21)25-2;1-20-9-5-17-11(4-10(9)22(16,18)19)21-12-7(14)2-6(13)3-8(12)15;1-6-3(5)2-4;/h3-6,20H,7H2,1-2H3;2-5H,1H3;2,4H2,1H3;1H
InChIKeyUMOPRKKIHGKWRZ-UHFFFAOYSA-N
XLogP7.65
TPSA221.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.78
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen (CID 161134146) is 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen is COC(=O)CN.COC(=O)CNS(=O)(=O)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ncc1OC.COc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)Cl.[H][H].
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen?
The InChIKey is UMOPRKKIHGKWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O6S.C12H7BrCl3NO4S.C3H7NO2.H2/c1-24-11-6-19-13(26-15-9(17)3-8(16)4-10(15)18)5-12(11)27(22,23)20-7-14(21)25-2;1-20-9-5-17-11(4-10(9)22(16,18)19)21-12-7(14)2-6(13)3-8(12)15;1-6-3(5)2-4;/h3-6,20H,7H2,1-2H3;2-5H,1H3;2,4H2,1H3;1H.
What are the key properties of 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen?
2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen has a molecular weight of 1038.78 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methyl 2-aminoacetate;methyl 2-[[2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-4-pyridinyl]sulfonylamino]acetate;molecular hydrogen is sourced from PubChem (CID 161134146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).