5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

C14H13BrClFN4O2S — CID 134131688

IUPAC5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C14H13BrClFN4O2S/c15-12-9-18-14(16)19-13(12)20-5-7-21(8-6-20)24(22,23)11-3-1-10(17)2-4-11/h1-4,9H,5-8H2
InChIKeyOUEGYTPVBXUIBM-UHFFFAOYSA-N
MW435.71 g/mol
LogP2.54
Rot. Bonds3

About 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 134131688) has the molecular formula C14H13BrClFN4O2S and a molecular weight of 435.71 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID134131688
Molecular FormulaC14H13BrClFN4O2S
Molecular Weight435.71 g/mol
Exact Mass433.96
IUPAC Name5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C14H13BrClFN4O2S/c15-12-9-18-14(16)19-13(12)20-5-7-21(8-6-20)24(22,23)11-3-1-10(17)2-4-11/h1-4,9H,5-8H2
InChIKeyOUEGYTPVBXUIBM-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-Chlorobenzenesulfonyl)piperazin-1-yl]pyrimidine
CID 703841
2-[4-(Benzenesulfonyl)piperazin-1-yl]pyrimidine
CID 4669887
2-[4-(2-Bromophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 4826066
2-(4-((4-Fluorophenyl)sulfonyl)piperazin-1-yl)pyrimidine
CID 846131
5-Bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 134140130
5-Bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 134144394
4-fluoro-N-(pyrimidin-2-yl)benzenesulfonamide
CID 669150
2-{4-[(2,5-Difluorophenyl)sulfonyl]piperazin-1-yl}pyrimidine
CID 17375853
5-Fluoro-2-{4-[3-(4-fluoro-benzenesulfonyl)-propyl]-piperazin-1-yl}-pyrimidine
CID 15729898
2-[4-(3,5-Difluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2349149
5-Bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 134137546
4-[5-Bromo-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 134147256

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 134131688) is 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is OUEGYTPVBXUIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4O2S/c15-12-9-18-14(16)19-13(12)20-5-7-21(8-6-20)24(22,23)11-3-1-10(17)2-4-11/h1-4,9H,5-8H2.
What are the key properties of 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 435.71 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 134131688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).