N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C22H25ClF3N3O2S — CID 146546094

IUPACN'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccccc2S(=O)(=NCC2CC2)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H25ClF3N3O2S/c1-4-29(3)14-27-18-11-15(2)20(12-17(18)23)31-19-7-5-6-8-21(19)32(30,22(24,25)26)28-13-16-9-10-16/h5-8,11-12,14,16H,4,9-10,13H2,1-3H3/b27-14+
InChIKeyZOCPTEWBMVVEPF-MZJWZYIUSA-N
MW487.98 g/mol
LogP6.81
Rot. Bonds8

About N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546094) has the molecular formula C22H25ClF3N3O2S and a molecular weight of 487.98 g/mol. Its IUPAC name is N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546094
Molecular FormulaC22H25ClF3N3O2S
Molecular Weight487.98 g/mol
Exact Mass487.13
IUPAC NameN'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccccc2S(=O)(=NCC2CC2)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H25ClF3N3O2S/c1-4-29(3)14-27-18-11-15(2)20(12-17(18)23)31-19-7-5-6-8-21(19)32(30,22(24,25)26)28-13-16-9-10-16/h5-8,11-12,14,16H,4,9-10,13H2,1-3H3/b27-14+
InChIKeyZOCPTEWBMVVEPF-MZJWZYIUSA-N
XLogP6.81
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 146546094) is N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccccc2S(=O)(=NCC2CC2)C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is ZOCPTEWBMVVEPF-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2S/c1-4-29(3)14-27-18-11-15(2)20(12-17(18)23)31-19-7-5-6-8-21(19)32(30,22(24,25)26)28-13-16-9-10-16/h5-8,11-12,14,16H,4,9-10,13H2,1-3H3/b27-14+.
What are the key properties of N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 487.98 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).