N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide

C18H19F4N3O3S — CID 166182254

IUPACN-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)NNc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C18H19F4N3O3S/c1-11-3-4-12(2)16(9-11)29(27,28)23-8-7-17(26)25-24-15-10-13(18(20,21)22)5-6-14(15)19/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,26)
InChIKeyQQQFMVPIOIYRAK-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.27
Rot. Bonds7

About N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide

N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 166182254) has the molecular formula C18H19F4N3O3S and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
PubChem CID166182254
Molecular FormulaC18H19F4N3O3S
Molecular Weight433.43 g/mol
Exact Mass433.11
IUPAC NameN-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)NNc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C18H19F4N3O3S/c1-11-3-4-12(2)16(9-11)29(27,28)23-8-7-17(26)25-24-15-10-13(18(20,21)22)5-6-14(15)19/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,26)
InChIKeyQQQFMVPIOIYRAK-UHFFFAOYSA-N
XLogP3.27
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.27
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-fluorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 24641233
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 24634429
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 7478808
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)propanamide
CID 78768108
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 24637071
N-[(2,4-dimethylphenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 46587654
3-[(3,4-difluorophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)propanamide
CID 26500090
N-[(2,4-dichlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 35806370
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 166232803
(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 32995754

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide (CID 166182254) is N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NNc2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is QQQFMVPIOIYRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O3S/c1-11-3-4-12(2)16(9-11)29(27,28)23-8-7-17(26)25-24-15-10-13(18(20,21)22)5-6-14(15)19/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,26).
What are the key properties of N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide?
N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 433.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]hydrazinyl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 166182254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).