N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide

C25H20F3N3O4S2 — CID 5176545

IUPACN-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C25H20F3N3O4S2/c26-25(27,28)16-5-3-6-17(15-16)30-10-12-31(13-11-30)22-21(29-37(34,35)20-9-4-14-36-20)23(32)18-7-1-2-8-19(18)24(22)33/h1-9,14-15,29H,10-13H2
InChIKeyFLEADOARBNMRPR-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.16
Rot. Bonds5

About N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide

N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide (PubChem CID 5176545) has the molecular formula C25H20F3N3O4S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide
PubChem CID5176545
Molecular FormulaC25H20F3N3O4S2
Molecular Weight547.58 g/mol
Exact Mass547.08
IUPAC NameN-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C25H20F3N3O4S2/c26-25(27,28)16-5-3-6-17(15-16)30-10-12-31(13-11-30)22-21(29-37(34,35)20-9-4-14-36-20)23(32)18-7-1-2-8-19(18)24(22)33/h1-9,14-15,29H,10-13H2
InChIKeyFLEADOARBNMRPR-UHFFFAOYSA-N
XLogP4.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide (CID 5176545) is N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide is O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21.
What is the InChIKey of N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide?
The InChIKey is FLEADOARBNMRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S2/c26-25(27,28)16-5-3-6-17(15-16)30-10-12-31(13-11-30)22-21(29-37(34,35)20-9-4-14-36-20)23(32)18-7-1-2-8-19(18)24(22)33/h1-9,14-15,29H,10-13H2.
What are the key properties of N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide?
N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide has a molecular weight of 547.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalen-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 5176545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).