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

C24H33N5O5S — CID 17052288

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

(Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium (PubChem CID 17052288) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
• PubChem CID: 17052288
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
• SMILES: CCN(CC)c1ccc(C2N(C(=O)C/[N+]([O-])=N/OC)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C24H33N5O5S/c1-5-26(6-2)21-12-10-20(11-13-21)24-27(23(30)18-29(31)25-34-4)16-7-17-28(24)35(32,33)22-14-8-19(3)9-15-22/h8-15,24H,5-7,16-18H2,1-4H3/b29-25-
• InChIKey: HARKLNWPFPDEGL-GNVQSUKOSA-N
• XLogP: 3.29
• TPSA: 108.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', '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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium?

The IUPAC name of (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium (CID 17052288) is (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium.

What is the SMILES notation for (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium?

The canonical SMILES for (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium is CCN(CC)c1ccc(C2N(C(=O)C/[N+]([O-])=N/OC)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium?

The InChIKey is HARKLNWPFPDEGL-GNVQSUKOSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-5-26(6-2)21-12-10-20(11-13-21)24-27(23(30)18-29(31)25-34-4)16-7-17-28(24)35(32,33)22-14-8-19(3)9-15-22/h8-15,24H,5-7,16-18H2,1-4H3/b29-25-.

What are the key properties of (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium?

(Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium has a molecular weight of 503.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium is sourced from PubChem (CID 17052288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).