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

C21H20Cl2F3N3O4S — CID 25057363

IUPAC4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20Cl2F3N3O4S/c1-13(30)28-8-9-29(34(32,33)16-6-7-17(22)18(23)10-16)19(12-28)20(31)27-11-14-2-4-15(5-3-14)21(24,25)26/h2-7,10,19H,8-9,11-12H2,1H3,(H,27,31)
InChIKeyPFTCKHWYSYZARC-UHFFFAOYSA-N
MW538.38 g/mol
LogP3.55
Rot. Bonds5

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

4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 25057363) has the molecular formula C21H20Cl2F3N3O4S and a molecular weight of 538.38 g/mol. Its IUPAC name is 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID25057363
Molecular FormulaC21H20Cl2F3N3O4S
Molecular Weight538.38 g/mol
Exact Mass537.05
IUPAC Name4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20Cl2F3N3O4S/c1-13(30)28-8-9-29(34(32,33)16-6-7-17(22)18(23)10-16)19(12-28)20(31)27-11-14-2-4-15(5-3-14)21(24,25)26/h2-7,10,19H,8-9,11-12H2,1H3,(H,27,31)
InChIKeyPFTCKHWYSYZARC-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2300320
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CID 44565414
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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 25057363) is 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is PFTCKHWYSYZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O4S/c1-13(30)28-8-9-29(34(32,33)16-6-7-17(22)18(23)10-16)19(12-28)20(31)27-11-14-2-4-15(5-3-14)21(24,25)26/h2-7,10,19H,8-9,11-12H2,1H3,(H,27,31).
What are the key properties of 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 538.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(3,4-dichlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 25057363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).