4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid

C27H34F3N3O9S — CID 169430520

IUPAC4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)C(=O)c1ccc(N(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O7S.C2HF3O2/c1-27(2)20-7-5-19(6-8-20)23(29)28(3)15-4-16-35-21-9-11-22(12-10-21)36(32,33)25(24(30)26-31)13-17-34-18-14-25;3-2(4,5)1(6)7/h5-12,31H,4,13-18H2,1-3H3,(H,26,30);(H,6,7)
InChIKeyUZIHMLMUPJULQM-UHFFFAOYSA-N
MW633.64 g/mol
LogP2.76
Rot. Bonds10

About 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid

4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 169430520) has the molecular formula C27H34F3N3O9S and a molecular weight of 633.64 g/mol. Its IUPAC name is 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID169430520
Molecular FormulaC27H34F3N3O9S
Molecular Weight633.64 g/mol
Exact Mass633.20
IUPAC Name4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)C(=O)c1ccc(N(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O7S.C2HF3O2/c1-27(2)20-7-5-19(6-8-20)23(29)28(3)15-4-16-35-21-9-11-22(12-10-21)36(32,33)25(24(30)26-31)13-17-34-18-14-25;3-2(4,5)1(6)7/h5-12,31H,4,13-18H2,1-3H3,(H,26,30);(H,6,7)
InChIKeyUZIHMLMUPJULQM-UHFFFAOYSA-N
XLogP2.76
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.64
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-(5-(4-(dimethylamino)phenyl)-5-oxopentyloxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 10118047
4-(4-(4-(4-(dimethylamino)phenyl)-4-oxobutoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 10141214
4-(4-(3-(4-(dimethylamino)phenyl)-3-oxopropoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 20620561
N-hydroxy-4-(4-(4-(methyl(4-(trifluoromethoxy)phenyl)amino)-4-oxobutoxy)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide
CID 20620715
4-(4-(3-(4-(dimethylamino)benzamido)propoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 20620757
Ethyl 1-{4-[[(4-methoxyphenyl)sulfonyl](methyl)amino]benzoyl}-4-piperidinecarboxylate
CID 2974467
Ethyl 1-[4-[(4-ethoxyphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 2349132
N-hydroxy-4-[4-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620408
N-hydroxy-4[[4-(4-trifluoromethylphenoxy)phenyl]sulfonyl]-1-(4-nitrophenylcarbonyl)-4-piperidinecarboxamide
CID 22707807
N-hydroxy-4-[[4-(4-trifluoromethylphenoxy)phenyl]sulfonyl]-1-(4-aminophenylcarbonyl)-4-piperidinecarboxamide
CID 22707832
(5-Methylsulfonyl-2-prop-2-enoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69289052
(2-Ethoxy-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69290477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 169430520) is 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid is CN(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)C(=O)c1ccc(N(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UZIHMLMUPJULQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S.C2HF3O2/c1-27(2)20-7-5-19(6-8-20)23(29)28(3)15-4-16-35-21-9-11-22(12-10-21)36(32,33)25(24(30)26-31)13-17-34-18-14-25;3-2(4,5)1(6)7/h5-12,31H,4,13-18H2,1-3H3,(H,26,30);(H,6,7).
What are the key properties of 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?
4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 633.64 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[4-(dimethylamino)benzoyl]-methylamino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169430520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).