2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite

C30H33BrCl4N6O10S2 — CID 159413963

IUPAC2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite
SMILESCC(C)(C)ON=O.CNS(=O)(=O)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ncc1OC.CNS(=O)(=O)c1cc(Oc2c(Cl)cc(N)cc2Cl)ncc1OC
InChIInChI=1S/C13H11BrCl2N2O4S.C13H13Cl2N3O4S.C4H9NO2/c1-17-23(19,20)11-5-12(18-6-10(11)21-2)22-13-8(15)3-7(14)4-9(13)16;1-17-23(19,20)11-5-12(18-6-10(11)21-2)22-13-8(14)3-7(16)4-9(13)15;1-4(2,3)7-5-6/h3-6,17H,1-2H3;3-6,17H,16H2,1-2H3;1-3H3
InChIKeyLOXSWEHIFYPSHG-UHFFFAOYSA-N
MW923.48 g/mol
LogP8.02
Rot. Bonds11

About 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite

2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite (PubChem CID 159413963) has the molecular formula C30H33BrCl4N6O10S2 and a molecular weight of 923.48 g/mol. Its IUPAC name is 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite.

Molecular Properties

Compound Name2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite
PubChem CID159413963
Molecular FormulaC30H33BrCl4N6O10S2
Molecular Weight923.48 g/mol
Exact Mass919.96
IUPAC Name2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite
SMILESCC(C)(C)ON=O.CNS(=O)(=O)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ncc1OC.CNS(=O)(=O)c1cc(Oc2c(Cl)cc(N)cc2Cl)ncc1OC
InChIInChI=1S/C13H11BrCl2N2O4S.C13H13Cl2N3O4S.C4H9NO2/c1-17-23(19,20)11-5-12(18-6-10(11)21-2)22-13-8(15)3-7(14)4-9(13)16;1-17-23(19,20)11-5-12(18-6-10(11)21-2)22-13-8(14)3-7(16)4-9(13)15;1-4(2,3)7-5-6/h3-6,17H,1-2H3;3-6,17H,16H2,1-2H3;1-3H3
InChIKeyLOXSWEHIFYPSHG-UHFFFAOYSA-N
XLogP8.02
TPSA219.72 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.48
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite?
The IUPAC name of 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite (CID 159413963) is 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite.
What is the SMILES notation for 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite?
The canonical SMILES for 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite is CC(C)(C)ON=O.CNS(=O)(=O)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ncc1OC.CNS(=O)(=O)c1cc(Oc2c(Cl)cc(N)cc2Cl)ncc1OC.
What is the InChIKey of 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite?
The InChIKey is LOXSWEHIFYPSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O4S.C13H13Cl2N3O4S.C4H9NO2/c1-17-23(19,20)11-5-12(18-6-10(11)21-2)22-13-8(15)3-7(14)4-9(13)16;1-17-23(19,20)11-5-12(18-6-10(11)21-2)22-13-8(14)3-7(16)4-9(13)15;1-4(2,3)7-5-6/h3-6,17H,1-2H3;3-6,17H,16H2,1-2H3;1-3H3.
What are the key properties of 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite?
2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite has a molecular weight of 923.48 g/mol, XLogP of 8.02, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;2-(4-bromo-2,6-dichlorophenoxy)-5-methoxy-N-methylpyridine-4-sulfonamide;tert-butyl nitrite is sourced from PubChem (CID 159413963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).