methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate

C23H24F3N3O6S — CID 91115558

IUPACmethyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O6S/c1-16(30)27-12-13-29(36(33,34)19-10-8-18(9-11-19)22(32)35-2)20(15-27)21(31)28(23(24,25)26)14-17-6-4-3-5-7-17/h3-11,20H,12-15H2,1-2H3
InChIKeyIBYCFTWKGJYNOR-UHFFFAOYSA-N
MW527.52 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 91115558) has the molecular formula C23H24F3N3O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID91115558
Molecular FormulaC23H24F3N3O6S
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Namemethyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O6S/c1-16(30)27-12-13-29(36(33,34)19-10-8-18(9-11-19)22(32)35-2)20(15-27)21(31)28(23(24,25)26)14-17-6-4-3-5-7-17/h3-11,20H,12-15H2,1-2H3
InChIKeyIBYCFTWKGJYNOR-UHFFFAOYSA-N
XLogP2.24
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91019493
1-N-benzyl-3-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-N-methylpiperazine-1,3-dicarboxamide
CID 10389610
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408733
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410564
1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
CID 175127060

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate (CID 91115558) is methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is IBYCFTWKGJYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6S/c1-16(30)27-12-13-29(36(33,34)19-10-8-18(9-11-19)22(32)35-2)20(15-27)21(31)28(23(24,25)26)14-17-6-4-3-5-7-17/h3-11,20H,12-15H2,1-2H3.
What are the key properties of methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 527.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 91115558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).