[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate

C21H25NO5S — CID 118259212

IUPAC[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate
SMILESCO/N=C(\C)c1ccccc1CS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15(22-26-5)19-9-7-6-8-16(19)14-28(24,25)18-12-10-17(11-13-18)27-20(23)21(2,3)4/h6-13H,14H2,1-5H3/b22-15+
InChIKeyOBCXDLFXPWVJGR-PXLXIMEGSA-N
MW403.50 g/mol
LogP3.98
Rot. Bonds6

About [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate

[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 118259212) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate
PubChem CID118259212
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate
SMILESCO/N=C(\C)c1ccccc1CS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-15(22-26-5)19-9-7-6-8-16(19)14-28(24,25)18-12-10-17(11-13-18)27-20(23)21(2,3)4/h6-13H,14H2,1-5H3/b22-15+
InChIKeyOBCXDLFXPWVJGR-PXLXIMEGSA-N
XLogP3.98
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-ethylphenyl)-N-methoxyethanimine
CID 59119889
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 10225728
N-methoxy-1-[2-(phosphanyloxymethyl)phenyl]ethanimine
CID 72608293
(E)-1-(2-butylphenyl)-N-methoxyethanimine
CID 164678029
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 22992413
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol
CID 172964742
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate (CID 118259212) is [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate is CO/N=C(\C)c1ccccc1CS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is OBCXDLFXPWVJGR-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(22-26-5)19-9-7-6-8-16(19)14-28(24,25)18-12-10-17(11-13-18)27-20(23)21(2,3)4/h6-13H,14H2,1-5H3/b22-15+.
What are the key properties of [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate?
[4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylsulfonyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118259212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).