4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide

C25H26ClN5O5S — CID 74381128

IUPAC4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ccn(Cc3ccc(C(N)=O)cc3)n2)cc1Cl
InChIInChI=1S/C25H26ClN5O5S/c1-37(34,35)21-11-10-18(14-20(21)26)23(30-36-19-4-2-3-5-19)25(33)28-22-12-13-31(29-22)15-16-6-8-17(9-7-16)24(27)32/h6-14,19H,2-5,15H2,1H3,(H2,27,32)(H,28,29,33)
InChIKeyOUVURNINULJMTK-UHFFFAOYSA-N
MW544.03 g/mol
LogP3.39
Rot. Bonds9

About 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide

4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide (PubChem CID 74381128) has the molecular formula C25H26ClN5O5S and a molecular weight of 544.03 g/mol. Its IUPAC name is 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide
PubChem CID74381128
Molecular FormulaC25H26ClN5O5S
Molecular Weight544.03 g/mol
Exact Mass543.13
IUPAC Name4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ccn(Cc3ccc(C(N)=O)cc3)n2)cc1Cl
InChIInChI=1S/C25H26ClN5O5S/c1-37(34,35)21-11-10-18(14-20(21)26)23(30-36-19-4-2-3-5-19)25(33)28-22-12-13-31(29-22)15-16-6-8-17(9-7-16)24(27)32/h6-14,19H,2-5,15H2,1H3,(H2,27,32)(H,28,29,33)
InChIKeyOUVURNINULJMTK-UHFFFAOYSA-N
XLogP3.39
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 53.39
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

(2E)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetamide
CID 24990390
(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
methyl (2E)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetate
CID 87416797
(2Z)-2-(3-chloro-4-methylsulfonylphenyl)-2-cyclohexyloxyiminoacetic acid
CID 86620910
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
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 67188960
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[[3-(ethylsulfonylamino)phenyl]methyl]pyrazol-3-yl]propanamide
CID 67190048
N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
(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 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide (CID 74381128) is 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide is CS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ccn(Cc3ccc(C(N)=O)cc3)n2)cc1Cl.
What is the InChIKey of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
The InChIKey is OUVURNINULJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5S/c1-37(34,35)21-11-10-18(14-20(21)26)23(30-36-19-4-2-3-5-19)25(33)28-22-12-13-31(29-22)15-16-6-8-17(9-7-16)24(27)32/h6-14,19H,2-5,15H2,1H3,(H2,27,32)(H,28,29,33).
What are the key properties of 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide?
4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide has a molecular weight of 544.03 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyloxyiminoacetyl]amino]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 74381128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).