4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide

C17H15Cl5N2O4S — CID 3396572

IUPAC4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C(Cl)=C(N3CCOCC3)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl5N2O4S/c1-10-2-4-11(5-3-10)29(26,27)23-14-12(18)13(24-6-8-28-9-7-24)15(25)17(21,22)16(14,19)20/h2-5H,6-9H2,1H3
InChIKeyJNEWJHUTWQHKAH-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.84
Rot. Bonds3

About 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide

4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide (PubChem CID 3396572) has the molecular formula C17H15Cl5N2O4S and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
PubChem CID3396572
Molecular FormulaC17H15Cl5N2O4S
Molecular Weight520.65 g/mol
Exact Mass517.92
IUPAC Name4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C(Cl)=C(N3CCOCC3)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl5N2O4S/c1-10-2-4-11(5-3-10)29(26,27)23-14-12(18)13(24-6-8-28-9-7-24)15(25)17(21,22)16(14,19)20/h2-5H,6-9H2,1H3
InChIKeyJNEWJHUTWQHKAH-UHFFFAOYSA-N
XLogP3.84
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide (CID 3396572) is 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C(Cl)=C(N3CCOCC3)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
The InChIKey is JNEWJHUTWQHKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl5N2O4S/c1-10-2-4-11(5-3-10)29(26,27)23-14-12(18)13(24-6-8-28-9-7-24)15(25)17(21,22)16(14,19)20/h2-5H,6-9H2,1H3.
What are the key properties of 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide has a molecular weight of 520.65 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,5,5,6,6-pentachloro-3-morpholin-4-yl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 3396572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).