N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C17H21BrN4O2S — CID 146546068

IUPACN'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILES[H]N=S(C)(=O)c1cccc(Oc2nc(C)c(/N=C/N(C)CC)cc2Br)c1
InChIInChI=1S/C17H21BrN4O2S/c1-5-22(3)11-20-16-10-15(18)17(21-12(16)2)24-13-7-6-8-14(9-13)25(4,19)23/h6-11,19H,5H2,1-4H3/b20-11+
InChIKeyGFEWDCRCSOKDJN-RGVLZGJSSA-N
MW425.35 g/mol
LogP4.59
Rot. Bonds6

About N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546068) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546068
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC NameN'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILES[H]N=S(C)(=O)c1cccc(Oc2nc(C)c(/N=C/N(C)CC)cc2Br)c1
InChIInChI=1S/C17H21BrN4O2S/c1-5-22(3)11-20-16-10-15(18)17(21-12(16)2)24-13-7-6-8-14(9-13)25(4,19)23/h6-11,19H,5H2,1-4H3/b20-11+
InChIKeyGFEWDCRCSOKDJN-RGVLZGJSSA-N
XLogP4.59
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 146546068) is N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is [H]N=S(C)(=O)c1cccc(Oc2nc(C)c(/N=C/N(C)CC)cc2Br)c1.
What is the InChIKey of N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is GFEWDCRCSOKDJN-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-5-22(3)11-20-16-10-15(18)17(21-12(16)2)24-13-7-6-8-14(9-13)25(4,19)23/h6-11,19H,5H2,1-4H3/b20-11+.
What are the key properties of N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 425.35 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-2-methyl-6-[3-(methylsulfonimidoyl)phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).