N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide

C25H29F3N4O4S — CID 134131102

IUPACN-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C25H29F3N4O4S/c1-18-8-10-19(11-9-18)22-17-23(25(26,27)28)30-32(22)20-12-14-21(15-13-20)37(35,36)29-16-6-4-2-3-5-7-24(33)31-34/h8-15,17,29,34H,2-7,16H2,1H3,(H,31,33)
InChIKeyJTIHASXXLJXMQA-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.99
Rot. Bonds12

About N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide

N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide (PubChem CID 134131102) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide.

Molecular Properties

Compound NameN-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide
PubChem CID134131102
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC NameN-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C25H29F3N4O4S/c1-18-8-10-19(11-9-18)22-17-23(25(26,27)28)30-32(22)20-12-14-21(15-13-20)37(35,36)29-16-6-4-2-3-5-7-24(33)31-34/h8-15,17,29,34H,2-7,16H2,1H3,(H,31,33)
InChIKeyJTIHASXXLJXMQA-UHFFFAOYSA-N
XLogP4.99
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Celecoxib
CID 2662
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
4-[5-(4-Methylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10135355
1-(4-Aminosulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15h)
CID 118855482
N-{2-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-1-phenylpentyl}-4-methylbenzenesulfonamide
CID 11842333
N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methyl-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 11842334
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 132547258
N-hydroxy-7-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]heptanamide
CID 132547259
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 134129876
N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 134129994
N-hydroxy-6-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]hexanamide
CID 134130010

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide?
The IUPAC name of N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide (CID 134131102) is N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide.
What is the SMILES notation for N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide?
The canonical SMILES for N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCCC(=O)NO)cc2)cc1.
What is the InChIKey of N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide?
The InChIKey is JTIHASXXLJXMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-18-8-10-19(11-9-18)22-17-23(25(26,27)28)30-32(22)20-12-14-21(15-13-20)37(35,36)29-16-6-4-2-3-5-7-24(33)31-34/h8-15,17,29,34H,2-7,16H2,1H3,(H,31,33).
What are the key properties of N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide?
N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide has a molecular weight of 538.59 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-8-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]octanamide is sourced from PubChem (CID 134131102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).