N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C21H23F3N4O4S — CID 46443231

IUPACN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-14(27-33(31,32)18-5-3-2-4-17(18)21(22,23)24)20(30)26-12-15-6-8-16(9-7-15)28-11-10-25-19(29)13-28/h2-9,14,27H,10-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyRXARWROYUNGVDR-UHFFFAOYSA-N
MW484.50 g/mol
LogP1.62
Rot. Bonds7

About N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 46443231) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID46443231
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-14(27-33(31,32)18-5-3-2-4-17(18)21(22,23)24)20(30)26-12-15-6-8-16(9-7-15)28-11-10-25-19(29)13-28/h2-9,14,27H,10-13H2,1H3,(H,25,29)(H,26,30)
InChIKeyRXARWROYUNGVDR-UHFFFAOYSA-N
XLogP1.62
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55679141
(2S)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55953762
(2S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55940266
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 43281162
(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 37361314
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111889235
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268306

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 46443231) is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is RXARWROYUNGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-14(27-33(31,32)18-5-3-2-4-17(18)21(22,23)24)20(30)26-12-15-6-8-16(9-7-15)28-11-10-25-19(29)13-28/h2-9,14,27H,10-13H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 484.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 46443231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).