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

C22H31BrN4O2S — CID 146546120

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

N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546120) has the molecular formula C22H31BrN4O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 146546120
• Molecular Formula: C22H31BrN4O2S
• Molecular Weight: 495.49 g/mol
• Exact Mass: 494.14
• IUPAC Name: N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCCC(C)C)c2)nc1C
• InChI: InChI=1S/C22H31BrN4O2S/c1-7-27(5)15-24-21-14-20(23)22(26-17(21)4)29-18-9-8-10-19(13-18)30(6,28)25-12-11-16(2)3/h8-10,13-16H,7,11-12H2,1-6H3/b24-15+
• InChIKey: CUNDKQMIUYHZAT-BUVRLJJBSA-N
• XLogP: 6.06
• TPSA: 67.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 146546120) is N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCCC(C)C)c2)nc1C.

What is the InChIKey of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?

The InChIKey is CUNDKQMIUYHZAT-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H31BrN4O2S/c1-7-27(5)15-24-21-14-20(23)22(26-17(21)4)29-18-9-8-10-19(13-18)30(6,28)25-12-11-16(2)3/h8-10,13-16H,7,11-12H2,1-6H3/b24-15+.

What are the key properties of N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?

N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 495.49 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-bromo-2-methyl-6-[3-[S-methyl-N-(3-methylbutyl)sulfonimidoyl]phenoxy]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).