(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide

C26H28ClN5O5S — CID 24990390

IUPAC(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide
SMILESCC(=O)Nc1cccc(Cn2ccc(NC(=O)/C(=N/OC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)c1
InChIInChI=1S/C26H28ClN5O5S/c1-17(33)28-20-7-5-6-18(14-20)16-32-13-12-24(30-32)29-26(34)25(31-37-21-8-3-4-9-21)19-10-11-23(22(27)15-19)38(2,35)36/h5-7,10-15,21H,3-4,8-9,16H2,1-2H3,(H,28,33)(H,29,30,34)/b31-25+
InChIKeyMEJSBVHSKZWRSK-QCKNELIISA-N
MW558.06 g/mol
LogP4.25
Rot. Bonds9

About (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide

(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide (PubChem CID 24990390) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide.

Molecular Properties

Compound Name(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide
PubChem CID24990390
Molecular FormulaC26H28ClN5O5S
Molecular Weight558.06 g/mol
Exact Mass557.15
IUPAC Name(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide
SMILESCC(=O)Nc1cccc(Cn2ccc(NC(=O)/C(=N/OC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)c1
InChIInChI=1S/C26H28ClN5O5S/c1-17(33)28-20-7-5-6-18(14-20)16-32-13-12-24(30-32)29-26(34)25(31-37-21-8-3-4-9-21)19-10-11-23(22(27)15-19)38(2,35)36/h5-7,10-15,21H,3-4,8-9,16H2,1-2H3,(H,28,33)(H,29,30,34)/b31-25+
InChIKeyMEJSBVHSKZWRSK-QCKNELIISA-N
XLogP4.25
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide
CID 74381128
(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyimino-N-(1-methylpyrazol-3-yl)acetamide
CID 59745098
(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 67188960
(2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyimino-N-(1,2-oxazol-3-yl)acetamide
CID 59745093
methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
CID 87416797
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[[3-(ethylsulfonylamino)phenyl]methyl]pyrazol-3-yl]propanamide
CID 67190048
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
CID 67191233
N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
(2Z)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyloxyimino-2-(3,4-dichlorophenyl)acetamide
CID 86620922
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-ethylpyrazol-3-yl)propanamide
CID 24889669

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide?
The IUPAC name of (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide (CID 24990390) is (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide.
What is the SMILES notation for (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide?
The canonical SMILES for (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide is CC(=O)Nc1cccc(Cn2ccc(NC(=O)/C(=N/OC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)c1.
What is the InChIKey of (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide?
The InChIKey is MEJSBVHSKZWRSK-QCKNELIISA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c1-17(33)28-20-7-5-6-18(14-20)16-32-13-12-24(30-32)29-26(34)25(31-37-21-8-3-4-9-21)19-10-11-23(22(27)15-19)38(2,35)36/h5-7,10-15,21H,3-4,8-9,16H2,1-2H3,(H,28,33)(H,29,30,34)/b31-25+.
What are the key properties of (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide?
(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide has a molecular weight of 558.06 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide is sourced from PubChem (CID 24990390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).