N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide

C21H24F3N3O4S — CID 55938379

IUPACN-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-16(25-32(29,30)19-5-3-2-4-6-19)20(28)27-13-11-26(12-14-27)15-17-7-9-18(10-8-17)31-21(22,23)24/h2-10,16,25H,11-15H2,1H3/t16-/m0/s1
InChIKeyCITNLBMJHPREDX-INIZCTEOSA-N
MW471.50 g/mol
LogP2.60
Rot. Bonds7

About N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide

N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide (PubChem CID 55938379) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
PubChem CID55938379
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC NameN-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O4S/c1-16(25-32(29,30)19-5-3-2-4-6-19)20(28)27-13-11-26(12-14-27)15-17-7-9-18(10-8-17)31-21(22,23)24/h2-10,16,25H,11-15H2,1H3/t16-/m0/s1
InChIKeyCITNLBMJHPREDX-INIZCTEOSA-N
XLogP2.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 84912637
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
N-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzenesulfonamide
CID 71689976
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
N-[(2S)-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55935432
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
2-[4-[(2S)-2-(benzenesulfonamido)propanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 55943067
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 4037453
ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 110348536
4-ethyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94654828
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95276198

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide (CID 55938379) is N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is CITNLBMJHPREDX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-16(25-32(29,30)19-5-3-2-4-6-19)20(28)27-13-11-26(12-14-27)15-17-7-9-18(10-8-17)31-21(22,23)24/h2-10,16,25H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55938379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).