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

C22H31BrN4O2S — CID 135381324

IUPACN'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCC(C)(C)C)c2)nc1C
InChIInChI=1S/C22H31BrN4O2S/c1-8-27(6)15-24-20-13-19(23)21(26-16(20)2)29-17-10-9-11-18(12-17)30(7,28)25-14-22(3,4)5/h9-13,15H,8,14H2,1-7H3/b24-15+
InChIKeyWJDKWMYSMBCIKL-BUVRLJJBSA-N
MW495.49 g/mol
LogP6.06
Rot. Bonds7

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

N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135381324) has the molecular formula C22H31BrN4O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135381324
Molecular FormulaC22H31BrN4O2S
Molecular Weight495.49 g/mol
Exact Mass494.14
IUPAC NameN'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCC(C)(C)C)c2)nc1C
InChIInChI=1S/C22H31BrN4O2S/c1-8-27(6)15-24-20-13-19(23)21(26-16(20)2)29-17-10-9-11-18(12-17)30(7,28)25-14-22(3,4)5/h9-13,15H,8,14H2,1-7H3/b24-15+
InChIKeyWJDKWMYSMBCIKL-BUVRLJJBSA-N
XLogP6.06
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
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-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 135381324) is N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NCC(C)(C)C)c2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WJDKWMYSMBCIKL-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H31BrN4O2S/c1-8-27(6)15-24-20-13-19(23)21(26-16(20)2)29-17-10-9-11-18(12-17)30(7,28)25-14-22(3,4)5/h9-13,15H,8,14H2,1-7H3/b24-15+.
What are the key properties of N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 495.49 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[3-[N-(2,2-dimethylpropyl)-S-methylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135381324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).