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

C23H31BrN4O2S — CID 135381788

IUPACN'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(=O)(CC)=NCC3CCC3)c2)nc1C
InChIInChI=1S/C23H31BrN4O2S/c1-5-28(4)16-25-22-14-21(24)23(27-17(22)3)30-19-11-8-12-20(13-19)31(29,6-2)26-15-18-9-7-10-18/h8,11-14,16,18H,5-7,9-10,15H2,1-4H3/b25-16+
InChIKeyBBOPUYHSJWLJLE-PCLIKHOPSA-N
MW507.50 g/mol
LogP6.20
Rot. Bonds9

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

N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135381788) has the molecular formula C23H31BrN4O2S and a molecular weight of 507.50 g/mol. Its IUPAC name is N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135381788
Molecular FormulaC23H31BrN4O2S
Molecular Weight507.50 g/mol
Exact Mass506.14
IUPAC NameN'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(=O)(CC)=NCC3CCC3)c2)nc1C
InChIInChI=1S/C23H31BrN4O2S/c1-5-28(4)16-25-22-14-21(24)23(27-17(22)3)30-19-11-8-12-20(13-19)31(29,6-2)26-15-18-9-7-10-18/h8,11-14,16,18H,5-7,9-10,15H2,1-4H3/b25-16+
InChIKeyBBOPUYHSJWLJLE-PCLIKHOPSA-N
XLogP6.20
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 56.20
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-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 135381788) is N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(=O)(CC)=NCC3CCC3)c2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is BBOPUYHSJWLJLE-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H31BrN4O2S/c1-5-28(4)16-25-22-14-21(24)23(27-17(22)3)30-19-11-8-12-20(13-19)31(29,6-2)26-15-18-9-7-10-18/h8,11-14,16,18H,5-7,9-10,15H2,1-4H3/b25-16+.
What are the key properties of N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[3-[N-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 507.50 g/mol, XLogP of 6.20, 9 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-(cyclobutylmethyl)-S-ethylsulfonimidoyl]phenoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135381788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).