2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine

C26H23Cl5N6O12S2 — CID 158534550

IUPAC2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine
SMILESCN.CNS(=O)(=O)c1cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)ncc1OC.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H11Cl2N3O6S.C12H7Cl3N2O6S.CH5N/c1-16-25(21,22)11-5-12(17-6-10(11)23-2)24-13-8(14)3-7(18(19)20)4-9(13)15;1-22-9-5-16-11(4-10(9)24(15,20)21)23-12-7(13)2-6(17(18)19)3-8(12)14;1-2/h3-6,16H,1-2H3;2-5H,1H3;2H2,1H3
InChIKeyHNTYJWMFBFYHHF-UHFFFAOYSA-N
MW852.90 g/mol
LogP6.61
Rot. Bonds11

About 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine

2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine (PubChem CID 158534550) has the molecular formula C26H23Cl5N6O12S2 and a molecular weight of 852.90 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine
PubChem CID158534550
Molecular FormulaC26H23Cl5N6O12S2
Molecular Weight852.90 g/mol
Exact Mass849.93
IUPAC Name2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine
SMILESCN.CNS(=O)(=O)c1cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)ncc1OC.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H11Cl2N3O6S.C12H7Cl3N2O6S.CH5N/c1-16-25(21,22)11-5-12(17-6-10(11)23-2)24-13-8(14)3-7(18(19)20)4-9(13)15;1-22-9-5-16-11(4-10(9)24(15,20)21)23-12-7(13)2-6(17(18)19)3-8(12)14;1-2/h3-6,16H,1-2H3;2-5H,1H3;2H2,1H3
InChIKeyHNTYJWMFBFYHHF-UHFFFAOYSA-N
XLogP6.61
TPSA255.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine?
The IUPAC name of 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine (CID 158534550) is 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine.
What is the SMILES notation for 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine?
The canonical SMILES for 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine is CN.CNS(=O)(=O)c1cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)ncc1OC.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine?
The InChIKey is HNTYJWMFBFYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O6S.C12H7Cl3N2O6S.CH5N/c1-16-25(21,22)11-5-12(17-6-10(11)23-2)24-13-8(14)3-7(18(19)20)4-9(13)15;1-22-9-5-16-11(4-10(9)24(15,20)21)23-12-7(13)2-6(17(18)19)3-8(12)14;1-2/h3-6,16H,1-2H3;2-5H,1H3;2H2,1H3.
What are the key properties of 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine?
2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine has a molecular weight of 852.90 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitrophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride;methanamine is sourced from PubChem (CID 158534550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).