methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate

C16H20ClNO5S — CID 87416797

IUPACmethyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
SMILESCOC(=O)/C(=N/OC1CCCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H20ClNO5S/c1-22-16(19)15(18-23-12-6-4-3-5-7-12)11-8-9-14(13(17)10-11)24(2,20)21/h8-10,12H,3-7H2,1-2H3/b18-15+
InChIKeyJPOQXQHRUYZXPG-OBGWFSINSA-N
MW373.86 g/mol
LogP2.97
Rot. Bonds5

About methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate

methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate (PubChem CID 87416797) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
PubChem CID87416797
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Namemethyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
SMILESCOC(=O)/C(=N/OC1CCCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H20ClNO5S/c1-22-16(19)15(18-23-12-6-4-3-5-7-12)11-8-9-14(13(17)10-11)24(2,20)21/h8-10,12H,3-7H2,1-2H3/b18-15+
InChIKeyJPOQXQHRUYZXPG-OBGWFSINSA-N
XLogP2.97
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.97
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'}

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Related Compounds

(2Z)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetic acid
CID 86620910
(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide
CID 59745098
(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyimino-N-(1,2-oxazol-3-yl)acetamide
CID 59745093
4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide
CID 74381128
6-[(Z)-C-(3-chloro-4-methylsulfonylphenyl)-N-cyclopentyloxycarbonimidoyl]-3-methyl-1H-pyridin-2-one
CID 58452257
(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide
CID 24990390
N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
methyl 3-cycloheptyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 67482990
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117409173
(2Z)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyloxyimino-2-(3,4-dichlorophenyl)acetamide
CID 86620922

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate?
The IUPAC name of methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate (CID 87416797) is methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate?
The canonical SMILES for methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate is COC(=O)/C(=N/OC1CCCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate?
The InChIKey is JPOQXQHRUYZXPG-OBGWFSINSA-N. The full InChI is InChI=1S/C16H20ClNO5S/c1-22-16(19)15(18-23-12-6-4-3-5-7-12)11-8-9-14(13(17)10-11)24(2,20)21/h8-10,12H,3-7H2,1-2H3/b18-15+.
What are the key properties of methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate?
methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate has a molecular weight of 373.86 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate is sourced from PubChem (CID 87416797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).