5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine

C24H26ClFN4O2S — CID 56669306

IUPAC5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(c3cncnc3)c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C24H26ClFN4O2S/c1-17(2)18-3-6-21(7-4-18)33(31,32)30-11-9-29(10-12-30)24(19-14-27-16-28-15-19)22-8-5-20(25)13-23(22)26/h3-8,13-17,24H,9-12H2,1-2H3
InChIKeyRUBIHLJFXUDMHT-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.49
Rot. Bonds6

About 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine

5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine (PubChem CID 56669306) has the molecular formula C24H26ClFN4O2S and a molecular weight of 489.02 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine
PubChem CID56669306
Molecular FormulaC24H26ClFN4O2S
Molecular Weight489.02 g/mol
Exact Mass488.14
IUPAC Name5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(c3cncnc3)c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C24H26ClFN4O2S/c1-17(2)18-3-6-21(7-4-18)33(31,32)30-11-9-29(10-12-30)24(19-14-27-16-28-15-19)22-8-5-20(25)13-23(22)26/h3-8,13-17,24H,9-12H2,1-2H3
InChIKeyRUBIHLJFXUDMHT-UHFFFAOYSA-N
XLogP4.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Deltasonamide 1
CID 124080849
2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
5-chloro-4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 70685610
(4-Chloro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353969
4-(2-(2-(4-Chlorophenethylamino)pyrimidin-4-ylamino)ethyl)benzenesulfonamide
CID 54584004
5-[(4-Chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidine
CID 56662291
1-[(4-Chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 56665470
5-[(4-Chloro-2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]pyrimidine
CID 56672774
5-(2-aminopyrimidin-5-yl)-2-chloro-N-(2,3-difluorophenyl)benzenesulfonamide
CID 60155726
4-(2-(4-chlorophenyl)-4,6-diimino-1,3,5-triazinan-1-yl)-N-(2-pyrimidinyl)benzenesulfonamide
CID 272646
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-N-[(3R)-piperidin-3-yl]biphenyl-2-sulfonamide
CID 90312768

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine (CID 56669306) is 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine is CC(C)c1ccc(S(=O)(=O)N2CCN(C(c3cncnc3)c3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine?
The InChIKey is RUBIHLJFXUDMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S/c1-17(2)18-3-6-21(7-4-18)33(31,32)30-11-9-29(10-12-30)24(19-14-27-16-28-15-19)22-8-5-20(25)13-23(22)26/h3-8,13-17,24H,9-12H2,1-2H3.
What are the key properties of 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine?
5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine has a molecular weight of 489.02 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 56669306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).