4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C23H28F3N3O5S2 — CID 25056317

IUPAC4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H28F3N3O5S2/c1-16(2)18-6-10-20(11-7-18)36(33,34)29-13-12-28(35(3,31)32)15-21(29)22(30)27-14-17-4-8-19(9-5-17)23(24,25)26/h4-11,16,21H,12-15H2,1-3H3,(H,27,30)
InChIKeyMCFRSMHEBQADGO-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.78
Rot. Bonds7

About 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25056317) has the molecular formula C23H28F3N3O5S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25056317
Molecular FormulaC23H28F3N3O5S2
Molecular Weight547.62 g/mol
Exact Mass547.14
IUPAC Name4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H28F3N3O5S2/c1-16(2)18-6-10-20(11-7-18)36(33,34)29-13-12-28(35(3,31)32)15-21(29)22(30)27-14-17-4-8-19(9-5-17)23(24,25)26/h4-11,16,21H,12-15H2,1-3H3,(H,27,30)
InChIKeyMCFRSMHEBQADGO-UHFFFAOYSA-N
XLogP2.78
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
(2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410233
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67410897
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464
2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 67410800
3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
CID 67409563

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25056317) is 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is MCFRSMHEBQADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O5S2/c1-16(2)18-6-10-20(11-7-18)36(33,34)29-13-12-28(35(3,31)32)15-21(29)22(30)27-14-17-4-8-19(9-5-17)23(24,25)26/h4-11,16,21H,12-15H2,1-3H3,(H,27,30).
What are the key properties of 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 25056317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).