N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide

C11H14Cl2N2O2S — CID 11278280

IUPACN-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
SMILESCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(Cl)Cl
InChIInChI=1S/C11H14Cl2N2O2S/c1-3-10(11(12)13)14-15-18(16,17)9-6-4-8(2)5-7-9/h4-7,11,15H,3H2,1-2H3/b14-10+
InChIKeyVIMGLDZZIIFJSM-GXDHUFHOSA-N
MW309.22 g/mol
LogP2.84
Rot. Bonds5

About N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide

N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide (PubChem CID 11278280) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
PubChem CID11278280
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC NameN-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
SMILESCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(Cl)Cl
InChIInChI=1S/C11H14Cl2N2O2S/c1-3-10(11(12)13)14-15-18(16,17)9-6-4-8(2)5-7-9/h4-7,11,15H,3H2,1-2H3/b14-10+
InChIKeyVIMGLDZZIIFJSM-GXDHUFHOSA-N
XLogP2.84
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
CID 134897096
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
4-ethyl-N'-[(4-methylphenyl)sulfonylamino]hexanimidamide
CID 175236045
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
N-[(E)-(5,5-dimethyl-7-oxoheptan-3-ylidene)amino]-4-methylbenzenesulfonamide
CID 143285935
N-[(2E)-3-chloro-2-methoxyiminobutyl]-4-methylbenzenesulfonamide
CID 102345754
4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]benzenesulfonamide
CID 6016881
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide (CID 11278280) is N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide is CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(Cl)Cl.
What is the InChIKey of N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is VIMGLDZZIIFJSM-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-3-10(11(12)13)14-15-18(16,17)9-6-4-8(2)5-7-9/h4-7,11,15H,3H2,1-2H3/b14-10+.
What are the key properties of N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 309.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11278280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).