1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

C14H12ClF3N2O4S3 — CID 4842678

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H12ClF3N2O4S3/c15-11-3-4-12(25-11)27(23,24)20-7-5-19(6-8-20)26(21,22)10-2-1-9(16)13(17)14(10)18/h1-4H,5-8H2
InChIKeyIHCIPVREVWNJIA-UHFFFAOYSA-N
MW460.91 g/mol
LogP2.51
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine

1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (PubChem CID 4842678) has the molecular formula C14H12ClF3N2O4S3 and a molecular weight of 460.91 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
PubChem CID4842678
Molecular FormulaC14H12ClF3N2O4S3
Molecular Weight460.91 g/mol
Exact Mass459.96
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H12ClF3N2O4S3/c15-11-3-4-12(25-11)27(23,24)20-7-5-19(6-8-20)26(21,22)10-2-1-9(16)13(17)14(10)18/h1-4H,5-8H2
InChIKeyIHCIPVREVWNJIA-UHFFFAOYSA-N
XLogP2.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 52.51
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-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine (CID 4842678) is 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
The InChIKey is IHCIPVREVWNJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4S3/c15-11-3-4-12(25-11)27(23,24)20-7-5-19(6-8-20)26(21,22)10-2-1-9(16)13(17)14(10)18/h1-4H,5-8H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine?
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine has a molecular weight of 460.91 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 4842678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).