3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide

C17H18Cl3N3O3S — CID 2415637

IUPAC3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)cc1C
InChIInChI=1S/C17H18Cl3N3O3S/c1-10-3-4-13(7-11(10)2)27(25,26)21-6-5-16(24)22-23-17-14(19)8-12(18)9-15(17)20/h3-4,7-9,21,23H,5-6H2,1-2H3,(H,22,24)
InChIKeyICYSNYKXGVKSNJ-UHFFFAOYSA-N
MW450.78 g/mol
LogP4.08
Rot. Bonds7

About 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide

3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide (PubChem CID 2415637) has the molecular formula C17H18Cl3N3O3S and a molecular weight of 450.78 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide
PubChem CID2415637
Molecular FormulaC17H18Cl3N3O3S
Molecular Weight450.78 g/mol
Exact Mass449.01
IUPAC Name3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)cc1C
InChIInChI=1S/C17H18Cl3N3O3S/c1-10-3-4-13(7-11(10)2)27(25,26)21-6-5-16(24)22-23-17-14(19)8-12(18)9-15(17)20/h3-4,7-9,21,23H,5-6H2,1-2H3,(H,22,24)
InChIKeyICYSNYKXGVKSNJ-UHFFFAOYSA-N
XLogP4.08
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.78
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 27567260
N-(3,4-dichlorophenyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2402359
N-[2-(4-chlorophenyl)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 2385556
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
N-[3-chloro-4-(dimethylamino)phenyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55822561
N-[3-[2-(4-methoxypyrimidin-2-yl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 55619889
N-[3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 2090650
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide (CID 2415637) is 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)NNc2c(Cl)cc(Cl)cc2Cl)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide?
The InChIKey is ICYSNYKXGVKSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N3O3S/c1-10-3-4-13(7-11(10)2)27(25,26)21-6-5-16(24)22-23-17-14(19)8-12(18)9-15(17)20/h3-4,7-9,21,23H,5-6H2,1-2H3,(H,22,24).
What are the key properties of 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide?
3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide has a molecular weight of 450.78 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-oxo-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propyl]benzenesulfonamide is sourced from PubChem (CID 2415637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).