4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C23H26F3N3O4S — CID 25053987

IUPAC4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-3-17-6-10-20(11-7-17)34(32,33)29-13-12-28(16(2)30)15-21(29)22(31)27-14-18-4-8-19(9-5-18)23(24,25)26/h4-11,21H,3,12-15H2,1-2H3,(H,27,31)
InChIKeyFAPMQFUIUHFOEG-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.81
Rot. Bonds6

About 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25053987) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25053987
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-3-17-6-10-20(11-7-17)34(32,33)29-13-12-28(16(2)30)15-21(29)22(31)27-14-18-4-8-19(9-5-18)23(24,25)26/h4-11,21H,3,12-15H2,1-2H3,(H,27,31)
InChIKeyFAPMQFUIUHFOEG-UHFFFAOYSA-N
XLogP2.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25053987) is 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is FAPMQFUIUHFOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-3-17-6-10-20(11-7-17)34(32,33)29-13-12-28(16(2)30)15-21(29)22(31)27-14-18-4-8-19(9-5-18)23(24,25)26/h4-11,21H,3,12-15H2,1-2H3,(H,27,31).
What are the key properties of 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 25053987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).