N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide

C17H23F3N2O5S2 — CID 18538933

IUPACN,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H23F3N2O5S2/c1-3-22(4-2)29(26,27)15-7-5-13(6-8-15)28(24,25)14-9-11-21(12-10-14)16(23)17(18,19)20/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyPXDPXKLAZKZJHK-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.04
Rot. Bonds6

About N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide (PubChem CID 18538933) has the molecular formula C17H23F3N2O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
PubChem CID18538933
Molecular FormulaC17H23F3N2O5S2
Molecular Weight456.51 g/mol
Exact Mass456.10
IUPAC NameN,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H23F3N2O5S2/c1-3-22(4-2)29(26,27)15-7-5-13(6-8-15)28(24,25)14-9-11-21(12-10-14)16(23)17(18,19)20/h5-8,14H,3-4,9-12H2,1-2H3
InChIKeyPXDPXKLAZKZJHK-UHFFFAOYSA-N
XLogP2.04
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide (CID 18538933) is N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
The InChIKey is PXDPXKLAZKZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5S2/c1-3-22(4-2)29(26,27)15-7-5-13(6-8-15)28(24,25)14-9-11-21(12-10-14)16(23)17(18,19)20/h5-8,14H,3-4,9-12H2,1-2H3.
What are the key properties of N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide has a molecular weight of 456.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 18538933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).