1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

C14H13F3N2O4S3 — CID 4968457

IUPAC1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H13F3N2O4S3/c15-10-3-4-11(14(17)13(10)16)25(20,21)18-5-7-19(8-6-18)26(22,23)12-2-1-9-24-12/h1-4,9H,5-8H2
InChIKeyKPSDPPKCNPPTCA-UHFFFAOYSA-N
MW426.46 g/mol
LogP1.86
Rot. Bonds4

About 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (PubChem CID 4968457) has the molecular formula C14H13F3N2O4S3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
PubChem CID4968457
Molecular FormulaC14H13F3N2O4S3
Molecular Weight426.46 g/mol
Exact Mass426.00
IUPAC Name1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H13F3N2O4S3/c15-10-3-4-11(14(17)13(10)16)25(20,21)18-5-7-19(8-6-18)26(22,23)12-2-1-9-24-12/h1-4,9H,5-8H2
InChIKeyKPSDPPKCNPPTCA-UHFFFAOYSA-N
XLogP1.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (CID 4968457) is 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is O=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The InChIKey is KPSDPPKCNPPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S3/c15-10-3-4-11(14(17)13(10)16)25(20,21)18-5-7-19(8-6-18)26(22,23)12-2-1-9-24-12/h1-4,9H,5-8H2.
What are the key properties of 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine has a molecular weight of 426.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylsulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 4968457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).