5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one

C28H33N3O4S — CID 87097955

IUPAC5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C28H33N3O4S/c1-20-6-4-5-7-25(20)26(18-27(29-33)24-12-13-28(32)30(2)19-24)23-10-8-21(9-11-23)22-14-16-31(17-15-22)36(3,34)35/h4-13,19,22,26,33H,14-18H2,1-3H3/b29-27-
InChIKeySPHWXLABKPKALY-OHYPFYFLSA-N
MW507.66 g/mol
LogP4.23
Rot. Bonds7

About 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one

5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one (PubChem CID 87097955) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
PubChem CID87097955
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C28H33N3O4S/c1-20-6-4-5-7-25(20)26(18-27(29-33)24-12-13-28(32)30(2)19-24)23-10-8-21(9-11-23)22-14-16-31(17-15-22)36(3,34)35/h4-13,19,22,26,33H,14-18H2,1-3H3/b29-27-
InChIKeySPHWXLABKPKALY-OHYPFYFLSA-N
XLogP4.23
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one (CID 87097955) is 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one is Cc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is SPHWXLABKPKALY-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-20-6-4-5-7-25(20)26(18-27(29-33)24-12-13-28(32)30(2)19-24)23-10-8-21(9-11-23)22-14-16-31(17-15-22)36(3,34)35/h4-13,19,22,26,33H,14-18H2,1-3H3/b29-27-.
What are the key properties of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 507.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 87097955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).