2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide

C22H23ClF2N2O4S — CID 135617807

IUPAC2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
SMILESC/C(=N/O)NC(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClF2N2O4S/c1-14(27-29)26-21(28)12-15-8-10-22(11-9-15,19-13-17(24)4-7-20(19)25)32(30,31)18-5-2-16(23)3-6-18/h2-7,13,15,29H,8-12H2,1H3,(H,26,27,28)
InChIKeyTUHXOZDTYAXTHO-UHFFFAOYSA-N
MW484.95 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide

2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide (PubChem CID 135617807) has the molecular formula C22H23ClF2N2O4S and a molecular weight of 484.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
PubChem CID135617807
Molecular FormulaC22H23ClF2N2O4S
Molecular Weight484.95 g/mol
Exact Mass484.10
IUPAC Name2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
SMILESC/C(=N/O)NC(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClF2N2O4S/c1-14(27-29)26-21(28)12-15-8-10-22(11-9-15,19-13-17(24)4-7-20(19)25)32(30,31)18-5-2-16(23)3-6-18/h2-7,13,15,29H,8-12H2,1H3,(H,26,27,28)
InChIKeyTUHXOZDTYAXTHO-UHFFFAOYSA-N
XLogP4.79
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 164987654
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
CID 58770267
3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
CID 20781244
N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclobutylidene]-1,1,1-trifluoromethanesulfonamide
CID 143883254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide (CID 135617807) is 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide is C/C(=N/O)NC(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide?
The InChIKey is TUHXOZDTYAXTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O4S/c1-14(27-29)26-21(28)12-15-8-10-22(11-9-15,19-13-17(24)4-7-20(19)25)32(30,31)18-5-2-16(23)3-6-18/h2-7,13,15,29H,8-12H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide?
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide has a molecular weight of 484.95 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide is sourced from PubChem (CID 135617807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).