4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C21H22F3N3O4S — CID 30490743

IUPAC4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C21H22F3N3O4S/c1-15(28)26-9-11-27(12-10-26)32(30,31)19-7-5-17(6-8-19)20(29)25-14-16-3-2-4-18(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H,25,29)
InChIKeyWHMSKCFFYDIBPM-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.49
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 30490743) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID30490743
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C21H22F3N3O4S/c1-15(28)26-9-11-27(12-10-26)32(30,31)19-7-5-17(6-8-19)20(29)25-14-16-3-2-4-18(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H,25,29)
InChIKeyWHMSKCFFYDIBPM-UHFFFAOYSA-N
XLogP2.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
2-methoxy-5-piperidin-1-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100588557
4-(phenylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2105846
N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 55809474
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 30490743) is 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is WHMSKCFFYDIBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-15(28)26-9-11-27(12-10-26)32(30,31)19-7-5-17(6-8-19)20(29)25-14-16-3-2-4-18(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H,25,29).
What are the key properties of 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 469.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 30490743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).