4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide

C10H11Cl3N2O2S — CID 134897096

IUPAC4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3N2O2S/c1-7-3-5-9(6-4-7)18(16,17)15-14-8(2)10(11,12)13/h3-6,15H,1-2H3/b14-8+
InChIKeyARVWMMNSLSSKPP-RIYZIHGNSA-N
MW329.64 g/mol
LogP3.02
Rot. Bonds3

About 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide

4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide (PubChem CID 134897096) has the molecular formula C10H11Cl3N2O2S and a molecular weight of 329.64 g/mol. Its IUPAC name is 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
PubChem CID134897096
Molecular FormulaC10H11Cl3N2O2S
Molecular Weight329.64 g/mol
Exact Mass327.96
IUPAC Name4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3N2O2S/c1-7-3-5-9(6-4-7)18(16,17)15-14-8(2)10(11,12)13/h3-6,15H,1-2H3/b14-8+
InChIKeyARVWMMNSLSSKPP-RIYZIHGNSA-N
XLogP3.02
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.64
LogP ≤ 53.02
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-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073289
4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
4-methyl-N-[(Z)-[5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-ylidene]amino]benzenesulfonamide
CID 10926847
4-methyl-N-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 102442285
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide (CID 134897096) is 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide?
The InChIKey is ARVWMMNSLSSKPP-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H11Cl3N2O2S/c1-7-3-5-9(6-4-7)18(16,17)15-14-8(2)10(11,12)13/h3-6,15H,1-2H3/b14-8+.
What are the key properties of 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide has a molecular weight of 329.64 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 134897096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).