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

C18H17F3N2O4S — CID 69151080

IUPACN-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN([C@H]1CCN(O)C1=O)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3N2O4S/c1-22(16-10-11-23(25)17(16)24)28(26,27)15-8-4-13(5-9-15)12-2-6-14(7-3-12)18(19,20)21/h2-9,16,25H,10-11H2,1H3/t16-/m0/s1
InChIKeyNPPCUOSSHLESDK-INIZCTEOSA-N
MW414.41 g/mol
LogP2.98
Rot. Bonds4

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

N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 69151080) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID69151080
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC NameN-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN([C@H]1CCN(O)C1=O)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3N2O4S/c1-22(16-10-11-23(25)17(16)24)28(26,27)15-8-4-13(5-9-15)12-2-6-14(7-3-12)18(19,20)21/h2-9,16,25H,10-11H2,1H3/t16-/m0/s1
InChIKeyNPPCUOSSHLESDK-INIZCTEOSA-N
XLogP2.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 69151080) is N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is CN([C@H]1CCN(O)C1=O)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is NPPCUOSSHLESDK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-22(16-10-11-23(25)17(16)24)28(26,27)15-8-4-13(5-9-15)12-2-6-14(7-3-12)18(19,20)21/h2-9,16,25H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 414.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-hydroxy-2-oxopyrrolidin-3-yl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 69151080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).