N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C18H17F3N2O4S — CID 162578812

IUPACN-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C1C(CNS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1O
InChIInChI=1S/C18H17F3N2O4S/c19-18(20,21)15-5-1-12(2-6-15)13-3-7-16(8-4-13)28(26,27)22-11-14-9-10-23(25)17(14)24/h1-8,14,22,25H,9-11H2
InChIKeyKWIQNZPCIWEFTH-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.89
Rot. Bonds5

About N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 162578812) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID162578812
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC NameN-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C1C(CNS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1O
InChIInChI=1S/C18H17F3N2O4S/c19-18(20,21)15-5-1-12(2-6-15)13-3-7-16(8-4-13)28(26,27)22-11-14-9-10-23(25)17(14)24/h1-8,14,22,25H,9-11H2
InChIKeyKWIQNZPCIWEFTH-UHFFFAOYSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 69151080
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 126581729
N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 102013429
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 3778780
N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 7451559
N-[(3R)-3-hydroxy-3-(oxan-4-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 99996999
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90619684
N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 43212868
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 162578812) is N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is O=C1C(CNS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1O.
What is the InChIKey of N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is KWIQNZPCIWEFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c19-18(20,21)15-5-1-12(2-6-15)13-3-7-16(8-4-13)28(26,27)22-11-14-9-10-23(25)17(14)24/h1-8,14,22,25H,9-11H2.
What are the key properties of N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 414.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-2-oxopyrrolidin-3-yl)methyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 162578812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).