4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C21H21ClF3N3O4S — CID 25056847

IUPAC4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3N3O4S/c1-14(29)27-9-10-28(33(31,32)18-4-2-3-17(22)11-18)19(13-27)20(30)26-12-15-5-7-16(8-6-15)21(23,24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyPXJWXEACTMYTCK-UHFFFAOYSA-N
MW503.93 g/mol
LogP2.90
Rot. Bonds5

About 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25056847) has the molecular formula C21H21ClF3N3O4S and a molecular weight of 503.93 g/mol. Its IUPAC name is 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25056847
Molecular FormulaC21H21ClF3N3O4S
Molecular Weight503.93 g/mol
Exact Mass503.09
IUPAC Name4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3N3O4S/c1-14(29)27-9-10-28(33(31,32)18-4-2-3-17(22)11-18)19(13-27)20(30)26-12-15-5-7-16(8-6-15)21(23,24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyPXJWXEACTMYTCK-UHFFFAOYSA-N
XLogP2.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25056847) is 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is PXJWXEACTMYTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O4S/c1-14(29)27-9-10-28(33(31,32)18-4-2-3-17(22)11-18)19(13-27)20(30)26-12-15-5-7-16(8-6-15)21(23,24)25/h2-8,11,19H,9-10,12-13H2,1H3,(H,26,30).
What are the key properties of 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 503.93 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(3-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 25056847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).