methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate

C14H14N2O5S — CID 76630024

IUPACmethyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate
SMILESCOC(=O)C(=NOCC#N)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C14H14N2O5S/c1-20-14(17)13(16-21-9-8-15)10-2-4-11(5-3-10)22(18,19)12-6-7-12/h2-5,12H,6-7,9H2,1H3
InChIKeyOJBMKFCDEOHPRL-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.04
Rot. Bonds6

About methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate

methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate (PubChem CID 76630024) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate
PubChem CID76630024
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Namemethyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate
SMILESCOC(=O)C(=NOCC#N)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C14H14N2O5S/c1-20-14(17)13(16-21-9-8-15)10-2-4-11(5-3-10)22(18,19)12-6-7-12/h2-5,12H,6-7,9H2,1H3
InChIKeyOJBMKFCDEOHPRL-UHFFFAOYSA-N
XLogP1.04
TPSA105.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetate
CID 59285061
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(2S)-2-(methoxymethoxy)propoxy]iminoacetamide
CID 91180641
(2E)-2-(4-cyclopropylsulfonylphenyl)-2-(3-hydroxypropoxyimino)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide;molecular hydrogen
CID 172965442
2-(4-cyclopropylsulfonylphenyl)-2-[(2R)-2-(methoxymethoxy)propoxy]imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
CID 90906287
(5-chloro-1,3-thiazol-2-yl) 2-(4-cyclopropylsulfonylphenyl)-2-[(2R)-1-methoxypropan-2-yl]oxyiminoacetate
CID 91279699
2-(4-cyclopropylsulfonylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxyimino]-N-(1,3-thiazol-2-yl)acetamide
CID 76631216
2-(4-cyclopropylsulfonylphenyl)-2-(pyridin-3-ylmethoxyimino)-N-(1,3-thiazol-2-yl)acetamide
CID 76630210
2-(4-cyclopropylsulfonylphenyl)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 90903845
2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
CID 75075997
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide
CID 76630183

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate?
The IUPAC name of methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate (CID 76630024) is methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate.
What is the SMILES notation for methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate?
The canonical SMILES for methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate is COC(=O)C(=NOCC#N)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate?
The InChIKey is OJBMKFCDEOHPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-20-14(17)13(16-21-9-8-15)10-2-4-11(5-3-10)22(18,19)12-6-7-12/h2-5,12H,6-7,9H2,1H3.
What are the key properties of methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate?
methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate has a molecular weight of 322.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethoxyimino)-2-(4-cyclopropylsulfonylphenyl)acetate is sourced from PubChem (CID 76630024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).