5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one

C22H23N3O4S — CID 87097902

IUPAC5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
SMILESCc1ccccc1C(C/C(=N/O)c1cnc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-6-4-5-7-19(15)20(16-8-10-18(11-9-16)30(3,28)29)12-21(24-27)17-13-23-22(26)25(2)14-17/h4-11,13-14,20,27H,12H2,1-3H3/b24-21-
InChIKeySGVLZEJFSXVMPW-FLFQWRMESA-N
MW425.51 g/mol
LogP2.89
Rot. Bonds6

About 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one

5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one (PubChem CID 87097902) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
PubChem CID87097902
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
SMILESCc1ccccc1C(C/C(=N/O)c1cnc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-6-4-5-7-19(15)20(16-8-10-18(11-9-16)30(3,28)29)12-21(24-27)17-13-23-22(26)25(2)14-17/h4-11,13-14,20,27H,12H2,1-3H3/b24-21-
InChIKeySGVLZEJFSXVMPW-FLFQWRMESA-N
XLogP2.89
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
CID 173006381
5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 58043529
4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
CID 78110498
4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
CID 71555779
4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
CID 173039125
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one?
The IUPAC name of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one (CID 87097902) is 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one?
The canonical SMILES for 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one is Cc1ccccc1C(C/C(=N/O)c1cnc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one?
The InChIKey is SGVLZEJFSXVMPW-FLFQWRMESA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-6-4-5-7-19(15)20(16-8-10-18(11-9-16)30(3,28)29)12-21(24-27)17-13-23-22(26)25(2)14-17/h4-11,13-14,20,27H,12H2,1-3H3/b24-21-.
What are the key properties of 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one?
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one has a molecular weight of 425.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 87097902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).