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

C14H20N4O5S — CID 17052280

IUPAC(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium
SMILESCO/N=[N+](\[O-])CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20N4O5S/c1-12-4-6-13(7-5-12)24(21,22)17-9-3-8-16(11-17)14(19)10-18(20)15-23-2/h4-7H,3,8-11H2,1-2H3/b18-15-
InChIKeyFRODPKQTOWASMH-SDXDJHTJSA-N
MW356.40 g/mol
LogP0.70
Rot. Bonds5

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

(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium (PubChem CID 17052280) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium
PubChem CID17052280
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium
SMILESCO/N=[N+](\[O-])CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20N4O5S/c1-12-4-6-13(7-5-12)24(21,22)17-9-3-8-16(11-17)14(19)10-18(20)15-23-2/h4-7H,3,8-11H2,1-2H3/b18-15-
InChIKeyFRODPKQTOWASMH-SDXDJHTJSA-N
XLogP0.70
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.70
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

1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169
(Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
CID 17052288
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
CID 17052238
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 17494249
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372

Frequently Asked Questions

What is the IUPAC name of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium?
The IUPAC name of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium (CID 17052280) is (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium.
What is the SMILES notation for (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium?
The canonical SMILES for (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium is CO/N=[N+](\[O-])CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium?
The InChIKey is FRODPKQTOWASMH-SDXDJHTJSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-12-4-6-13(7-5-12)24(21,22)17-9-3-8-16(11-17)14(19)10-18(20)15-23-2/h4-7H,3,8-11H2,1-2H3/b18-15-.
What are the key properties of (Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium?
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium has a molecular weight of 356.40 g/mol, XLogP of 0.70, 5 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-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium is sourced from PubChem (CID 17052280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).