4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

C24H26BrN5O3S — CID 134131924

IUPAC4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIInChI=1S/C24H26BrN5O3S/c25-22-18-26-24(29-14-16-33-17-15-29)27-23(22)28-10-12-30(13-11-28)34(31,32)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,18H,10-17H2
InChIKeyCDRNAUYQMWZXOE-UHFFFAOYSA-N
MW544.48 g/mol
LogP3.25
Rot. Bonds5

About 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine

4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (PubChem CID 134131924) has the molecular formula C24H26BrN5O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
PubChem CID134131924
Molecular FormulaC24H26BrN5O3S
Molecular Weight544.48 g/mol
Exact Mass543.09
IUPAC Name4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIInChI=1S/C24H26BrN5O3S/c25-22-18-26-24(29-14-16-33-17-15-29)27-23(22)28-10-12-30(13-11-28)34(31,32)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,18H,10-17H2
InChIKeyCDRNAUYQMWZXOE-UHFFFAOYSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine (CID 134131924) is 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1.
What is the InChIKey of 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
The InChIKey is CDRNAUYQMWZXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O3S/c25-22-18-26-24(29-14-16-33-17-15-29)27-23(22)28-10-12-30(13-11-28)34(31,32)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,18H,10-17H2.
What are the key properties of 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine?
4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine has a molecular weight of 544.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 134131924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).