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

C15H16BrClN4O2S — CID 134137546

IUPAC5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(Cl)ncc3Br)CC2)cc1
InChIInChI=1S/C15H16BrClN4O2S/c1-11-2-4-12(5-3-11)24(22,23)21-8-6-20(7-9-21)14-13(16)10-18-15(17)19-14/h2-5,10H,6-9H2,1H3
InChIKeyQXQAMYSUXHQLHV-UHFFFAOYSA-N
MW431.74 g/mol
LogP2.71
Rot. Bonds3

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

5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 134137546) has the molecular formula C15H16BrClN4O2S and a molecular weight of 431.74 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID134137546
Molecular FormulaC15H16BrClN4O2S
Molecular Weight431.74 g/mol
Exact Mass429.99
IUPAC Name5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(Cl)ncc3Br)CC2)cc1
InChIInChI=1S/C15H16BrClN4O2S/c1-11-2-4-12(5-3-11)24(22,23)21-8-6-20(7-9-21)14-13(16)10-18-15(17)19-14/h2-5,10H,6-9H2,1H3
InChIKeyQXQAMYSUXHQLHV-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.74
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Tosyliminopyrimidine
CID 403569
2-[4-(Benzenesulfonyl)piperazin-1-yl]pyrimidine
CID 4669887
2-(4-{[4-(Tert-butyl)phenyl]sulfonyl}piperazino)pyrimidine
CID 3316727
4-[5-Bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 134131924
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-[5-Bromo-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 134148385
4-(4-Pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 2802616
2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 6465760
4-(4-Methylpiperazino)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1484764
2-[4-(4-Ethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 6468158
2-(4-Phenylmethanesulfonyl-piperazin-1-yl)-pyrimidine
CID 19682867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 134137546) is 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3nc(Cl)ncc3Br)CC2)cc1.
What is the InChIKey of 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is QXQAMYSUXHQLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4O2S/c1-11-2-4-12(5-3-11)24(22,23)21-8-6-20(7-9-21)14-13(16)10-18-15(17)19-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
5-bromo-2-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 431.74 g/mol, XLogP of 2.71, 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-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 134137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).