3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C21H20F4N4O4S — CID 69038374

IUPAC3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C21H20F4N4O4S/c1-27-34(31,32)15-3-5-19(33-13-21(23,24)25)16(11-15)20(30)29-8-6-28(7-9-29)18-4-2-14(12-26)10-17(18)22/h2-5,10-11,27H,6-9,13H2,1H3
InChIKeyGTMJJECWFSYTLY-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.51
Rot. Bonds6

About 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 69038374) has the molecular formula C21H20F4N4O4S and a molecular weight of 500.47 g/mol. Its IUPAC name is 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID69038374
Molecular FormulaC21H20F4N4O4S
Molecular Weight500.47 g/mol
Exact Mass500.11
IUPAC Name3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C21H20F4N4O4S/c1-27-34(31,32)15-3-5-19(33-13-21(23,24)25)16(11-15)20(30)29-8-6-28(7-9-29)18-4-2-14(12-26)10-17(18)22/h2-5,10-11,27H,6-9,13H2,1H3
InChIKeyGTMJJECWFSYTLY-UHFFFAOYSA-N
XLogP2.51
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 69038374) is 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is GTMJJECWFSYTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4S/c1-27-34(31,32)15-3-5-19(33-13-21(23,24)25)16(11-15)20(30)29-8-6-28(7-9-29)18-4-2-14(12-26)10-17(18)22/h2-5,10-11,27H,6-9,13H2,1H3.
What are the key properties of 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 500.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 69038374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).