[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid

C20H26F3N3O9S — CID 56643190

IUPAC[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O7S.C2HF3O2/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7)
InChIKeyGURFQDMDRFUPME-UHFFFAOYSA-N
MW541.50 g/mol
LogP1.59
Rot. Bonds7

About [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid

[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid (PubChem CID 56643190) has the molecular formula C20H26F3N3O9S and a molecular weight of 541.50 g/mol. Its IUPAC name is [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
PubChem CID56643190
Molecular FormulaC20H26F3N3O9S
Molecular Weight541.50 g/mol
Exact Mass541.13
IUPAC Name[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O7S.C2HF3O2/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7)
InChIKeyGURFQDMDRFUPME-UHFFFAOYSA-N
XLogP1.59
TPSA164.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid (CID 56643190) is [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid is CC(C)CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is GURFQDMDRFUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S.C2HF3O2/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7).
What are the key properties of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid?
[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 541.50 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).