N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide

C16H17Cl2NO3S — CID 3518319

IUPACN-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide
SMILESCC(C)C1=CC(=O)C(C)(Cl)C(Cl)C1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17Cl2NO3S/c1-10(2)12-9-13(20)16(3,18)15(17)14(12)19-23(21,22)11-7-5-4-6-8-11/h4-10,15H,1-3H3
InChIKeyDWZUIUHHYJXENG-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.59
Rot. Bonds3

About N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide

N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide (PubChem CID 3518319) has the molecular formula C16H17Cl2NO3S and a molecular weight of 374.29 g/mol. Its IUPAC name is N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound NameN-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide
PubChem CID3518319
Molecular FormulaC16H17Cl2NO3S
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC NameN-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide
SMILESCC(C)C1=CC(=O)C(C)(Cl)C(Cl)C1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17Cl2NO3S/c1-10(2)12-9-13(20)16(3,18)15(17)14(12)19-23(21,22)11-7-5-4-6-8-11/h4-10,15H,1-3H3
InChIKeyDWZUIUHHYJXENG-UHFFFAOYSA-N
XLogP3.59
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide?
The IUPAC name of N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide (CID 3518319) is N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide.
What is the SMILES notation for N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide?
The canonical SMILES for N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide is CC(C)C1=CC(=O)C(C)(Cl)C(Cl)C1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide?
The InChIKey is DWZUIUHHYJXENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3S/c1-10(2)12-9-13(20)16(3,18)15(17)14(12)19-23(21,22)11-7-5-4-6-8-11/h4-10,15H,1-3H3.
What are the key properties of N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide?
N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide has a molecular weight of 374.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 3518319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).