6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one

C27H32N4O4S — CID 136645057

IUPAC6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)n1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-19-6-4-5-7-23(19)24(18-26(29-33)25-12-13-27(32)30(2)28-25)22-10-8-20(9-11-22)21-14-16-31(17-15-21)36(3,34)35/h4-13,21,24,33H,14-18H2,1-3H3/b29-26-
InChIKeyRQGAXMCZBGCQRZ-WCTVFOPTSA-N
MW508.64 g/mol
LogP3.63
Rot. Bonds7

About 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one

6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one (PubChem CID 136645057) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one
PubChem CID136645057
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one
SMILESCc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)n1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-19-6-4-5-7-23(19)24(18-26(29-33)25-12-13-27(32)30(2)28-25)22-10-8-20(9-11-22)21-14-16-31(17-15-21)36(3,34)35/h4-13,21,24,33H,14-18H2,1-3H3/b29-26-
InChIKeyRQGAXMCZBGCQRZ-WCTVFOPTSA-N
XLogP3.63
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.63
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

2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one
CID 86684808
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
CID 136988110
N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine
CID 154041518
5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide
CID 154041522
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 58043529
3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one
CID 90339600
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one (CID 136645057) is 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one is Cc1ccccc1C(C/C(=N/O)c1ccc(=O)n(C)n1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one?
The InChIKey is RQGAXMCZBGCQRZ-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-19-6-4-5-7-23(19)24(18-26(29-33)25-12-13-27(32)30(2)28-25)22-10-8-20(9-11-22)21-14-16-31(17-15-21)36(3,34)35/h4-13,21,24,33H,14-18H2,1-3H3/b29-26-.
What are the key properties of 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one?
6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one has a molecular weight of 508.64 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 136645057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).