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

C20H18BrClN4O2S — CID 134144394

IUPAC5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C20H18BrClN4O2S/c21-18-14-23-20(22)24-19(18)25-10-12-26(13-11-25)29(27,28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyRSMXWAAHBXSACS-UHFFFAOYSA-N
MW493.81 g/mol
LogP4.07
Rot. Bonds4

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

5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 134144394) has the molecular formula C20H18BrClN4O2S and a molecular weight of 493.81 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID134144394
Molecular FormulaC20H18BrClN4O2S
Molecular Weight493.81 g/mol
Exact Mass492.00
IUPAC Name5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C20H18BrClN4O2S/c21-18-14-23-20(22)24-19(18)25-10-12-26(13-11-25)29(27,28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyRSMXWAAHBXSACS-UHFFFAOYSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 134144394) is 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is RSMXWAAHBXSACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2S/c21-18-14-23-20(22)24-19(18)25-10-12-26(13-11-25)29(27,28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,14H,10-13H2.
What are the key properties of 5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
5-bromo-2-chloro-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 493.81 g/mol, XLogP of 4.07, 4 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-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 134144394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).