(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium

C19H22N4O5S — CID 17052238

IUPAC(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
SMILESCO/N=[N+](\[O-])CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C19H22N4O5S/c1-15-8-10-17(11-9-15)29(26,27)22-13-12-21(18(24)14-23(25)20-28-2)19(22)16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3/b23-20-
InChIKeyAENCURQYWFDFHE-ATJXCDBQSA-N
MW418.48 g/mol
LogP2.05
Rot. Bonds6

About (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium

(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium (PubChem CID 17052238) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
PubChem CID17052238
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
SMILESCO/N=[N+](\[O-])CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C19H22N4O5S/c1-15-8-10-17(11-9-15)29(26,27)22-13-12-21(18(24)14-23(25)20-28-2)19(22)16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3/b23-20-
InChIKeyAENCURQYWFDFHE-ATJXCDBQSA-N
XLogP2.05
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
CID 17052288
(Z)-[2-[3-(benzenesulfonyl)-2-(2,4-dichlorophenyl)imidazolidin-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
CID 17052258
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
CID 7355252
1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]propan-1-one
CID 6935280
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
(Z)-[2-[3-(benzenesulfonyl)-2-[4-(diethylamino)phenyl]-5-methylimidazolidin-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
CID 17052249
2-chloro-1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 7355204
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 98138042
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium
CID 17052280
[(2S)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]-(4-methylphenyl)methanone
CID 41354462

Frequently Asked Questions

What is the IUPAC name of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium?
The IUPAC name of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium (CID 17052238) is (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium.
What is the SMILES notation for (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium?
The canonical SMILES for (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium is CO/N=[N+](\[O-])CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium?
The InChIKey is AENCURQYWFDFHE-ATJXCDBQSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-15-8-10-17(11-9-15)29(26,27)22-13-12-21(18(24)14-23(25)20-28-2)19(22)16-6-4-3-5-7-16/h3-11,19H,12-14H2,1-2H3/b23-20-.
What are the key properties of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium?
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium has a molecular weight of 418.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium is sourced from PubChem (CID 17052238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).