1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine

C15H15BrF2N2O2S2 — CID 6734749

IUPAC1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
SMILESO=S(=O)(c1cc(F)c(Br)cc1F)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C15H15BrF2N2O2S2/c16-12-7-14(18)15(8-13(12)17)24(21,22)20-4-2-19(3-5-20)9-11-1-6-23-10-11/h1,6-8,10H,2-5,9H2
InChIKeyZKYFBPJISUKVST-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.30
Rot. Bonds4

About 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine

1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine (PubChem CID 6734749) has the molecular formula C15H15BrF2N2O2S2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
PubChem CID6734749
Molecular FormulaC15H15BrF2N2O2S2
Molecular Weight437.33 g/mol
Exact Mass435.97
IUPAC Name1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
SMILESO=S(=O)(c1cc(F)c(Br)cc1F)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C15H15BrF2N2O2S2/c16-12-7-14(18)15(8-13(12)17)24(21,22)20-4-2-19(3-5-20)9-11-1-6-23-10-11/h1,6-8,10H,2-5,9H2
InChIKeyZKYFBPJISUKVST-UHFFFAOYSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine (CID 6734749) is 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine is O=S(=O)(c1cc(F)c(Br)cc1F)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine?
The InChIKey is ZKYFBPJISUKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2N2O2S2/c16-12-7-14(18)15(8-13(12)17)24(21,22)20-4-2-19(3-5-20)9-11-1-6-23-10-11/h1,6-8,10H,2-5,9H2.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine?
1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine has a molecular weight of 437.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine is sourced from PubChem (CID 6734749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).