(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide

C14H11Cl3N2O5S — CID 6063235

IUPAC(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
SMILESCC1=C(Cl)C(=O)C(C)(Cl)C(Cl)/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11Cl3N2O5S/c1-7-10(15)13(20)14(2,17)12(16)11(7)18-25(23,24)9-5-3-4-8(6-9)19(21)22/h3-6,12H,1-2H3/b18-11-
InChIKeyRIYBORUNOYPDBQ-WQRHYEAKSA-N
MW425.68 g/mol
LogP3.42
Rot. Bonds3

About (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide

(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide (PubChem CID 6063235) has the molecular formula C14H11Cl3N2O5S and a molecular weight of 425.68 g/mol. Its IUPAC name is (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
PubChem CID6063235
Molecular FormulaC14H11Cl3N2O5S
Molecular Weight425.68 g/mol
Exact Mass423.95
IUPAC Name(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
SMILESCC1=C(Cl)C(=O)C(C)(Cl)C(Cl)/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11Cl3N2O5S/c1-7-10(15)13(20)14(2,17)12(16)11(7)18-25(23,24)9-5-3-4-8(6-9)19(21)22/h3-6,12H,1-2H3/b18-11-
InChIKeyRIYBORUNOYPDBQ-WQRHYEAKSA-N
XLogP3.42
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.68
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124500
N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride
CID 12815764
silver 3-nitrobenzenesulfonate
CID 139842266
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
(5E)-4-methyl-5-(3-nitrophenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
CID 10738480
3-nitrobenzenesulfonic acid
CID 7387
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606

Frequently Asked Questions

What is the IUPAC name of (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide (CID 6063235) is (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide is CC1=C(Cl)C(=O)C(C)(Cl)C(Cl)/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
The InChIKey is RIYBORUNOYPDBQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H11Cl3N2O5S/c1-7-10(15)13(20)14(2,17)12(16)11(7)18-25(23,24)9-5-3-4-8(6-9)19(21)22/h3-6,12H,1-2H3/b18-11-.
What are the key properties of (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide?
(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide has a molecular weight of 425.68 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 6063235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).