N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide

C13H9Cl4NO3S — CID 7344808

IUPACN-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide
SMILESC[C@@]1(Cl)C(=O)C(Cl)=C(Cl)C(=NS(=O)(=O)c2ccccc2)[C@H]1Cl
InChIInChI=1S/C13H9Cl4NO3S/c1-13(17)11(16)10(8(14)9(15)12(13)19)18-22(20,21)7-5-3-2-4-6-7/h2-6,11H,1H3/t11-,13+/m1/s1
InChIKeyHCSIHWBZGLSAHA-YPMHNXCESA-N
MW401.10 g/mol
LogP3.69
Rot. Bonds2

About N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide

N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide (PubChem CID 7344808) has the molecular formula C13H9Cl4NO3S and a molecular weight of 401.10 g/mol. Its IUPAC name is N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide
PubChem CID7344808
Molecular FormulaC13H9Cl4NO3S
Molecular Weight401.10 g/mol
Exact Mass398.91
IUPAC NameN-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide
SMILESC[C@@]1(Cl)C(=O)C(Cl)=C(Cl)C(=NS(=O)(=O)c2ccccc2)[C@H]1Cl
InChIInChI=1S/C13H9Cl4NO3S/c1-13(17)11(16)10(8(14)9(15)12(13)19)18-22(20,21)7-5-3-2-4-6-7/h2-6,11H,1H3/t11-,13+/m1/s1
InChIKeyHCSIHWBZGLSAHA-YPMHNXCESA-N
XLogP3.69
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 53.69
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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Related Compounds

N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide
CID 3518319
N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide
CID 7721704
N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612858
(NZ)-N-[(1R,4S)-3,3-dichloro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]benzenesulfonamide
CID 134935939
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
CID 6138333
4-chloro-N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612923
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide
CID 4191919
4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5118131

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide?
The IUPAC name of N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide (CID 7344808) is N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide?
The canonical SMILES for N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide is C[C@@]1(Cl)C(=O)C(Cl)=C(Cl)C(=NS(=O)(=O)c2ccccc2)[C@H]1Cl.
What is the InChIKey of N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide?
The InChIKey is HCSIHWBZGLSAHA-YPMHNXCESA-N. The full InChI is InChI=1S/C13H9Cl4NO3S/c1-13(17)11(16)10(8(14)9(15)12(13)19)18-22(20,21)7-5-3-2-4-6-7/h2-6,11H,1H3/t11-,13+/m1/s1.
What are the key properties of N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide?
N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide has a molecular weight of 401.10 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 7344808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).