(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide

C13H7Cl6NO3S — CID 6138333

IUPAC(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C13H7Cl6NO3S/c1-6-2-4-7(5-3-6)24(22,23)20-10-8(14)9(15)11(21)13(18,19)12(10,16)17/h2-5H,1H3/b20-10-
InChIKeyXCJBECIIFHPJBI-JMIUGGIZSA-N
MW469.99 g/mol
LogP4.74
Rot. Bonds2

About (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide

(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide (PubChem CID 6138333) has the molecular formula C13H7Cl6NO3S and a molecular weight of 469.99 g/mol. Its IUPAC name is (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
PubChem CID6138333
Molecular FormulaC13H7Cl6NO3S
Molecular Weight469.99 g/mol
Exact Mass466.83
IUPAC Name(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C13H7Cl6NO3S/c1-6-2-4-7(5-3-6)24(22,23)20-10-8(14)9(15)11(21)13(18,19)12(10,16)17/h2-5H,1H3/b20-10-
InChIKeyXCJBECIIFHPJBI-JMIUGGIZSA-N
XLogP4.74
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide (CID 6138333) is (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2/C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1.
What is the InChIKey of (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is XCJBECIIFHPJBI-JMIUGGIZSA-N. The full InChI is InChI=1S/C13H7Cl6NO3S/c1-6-2-4-7(5-3-6)24(22,23)20-10-8(14)9(15)11(21)13(18,19)12(10,16)17/h2-5H,1H3/b20-10-.
What are the key properties of (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide?
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 469.99 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 6138333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).