2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide

C17H18F3N3O3S — CID 18711097

IUPAC2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)cc1C
InChIInChI=1S/C17H18F3N3O3S/c1-10-8-12(3)15(9-11(10)2)27(25,26)23-14-6-4-13(5-7-14)21-22-16(24)17(18,19)20/h4-9,21,23H,1-3H3,(H,22,24)
InChIKeyYIOPXBHSFGSHBD-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.42
Rot. Bonds5

About 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide

2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide (PubChem CID 18711097) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide
PubChem CID18711097
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)cc1C
InChIInChI=1S/C17H18F3N3O3S/c1-10-8-12(3)15(9-11(10)2)27(25,26)23-14-6-4-13(5-7-14)21-22-16(24)17(18,19)20/h4-9,21,23H,1-3H3,(H,22,24)
InChIKeyYIOPXBHSFGSHBD-UHFFFAOYSA-N
XLogP3.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.42
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

2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783
2,4,5-trimethyl-N-[4-[4-[(2,4,5-trimethylphenyl)sulfonylamino]phenoxy]phenyl]benzenesulfonamide
CID 25046641
2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-[2-[4-[(2,4,5-trimethylphenyl)sulfonylamino]phenyl]hydrazinyl]acetamide
CID 18711113
N-(4-hydroxyphenyl)-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 146672107
N-methyl-1-[4-[(2,4,5-trimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822342
3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
CID 7720276
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997
4-methoxy-N-[4-(3-methoxypropylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 112981124
N,N-dimethyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 171822680
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide (CID 18711097) is 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide?
The InChIKey is YIOPXBHSFGSHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-10-8-12(3)15(9-11(10)2)27(25,26)23-14-6-4-13(5-7-14)21-22-16(24)17(18,19)20/h4-9,21,23H,1-3H3,(H,22,24).
What are the key properties of 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide?
2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide has a molecular weight of 401.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 18711097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).