[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

C27H23ClFN5O3S — CID 58716729

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H23ClFN5O3S/c28-21-5-1-19(2-6-21)25-13-14-30-27(32-25)31-23-9-3-20(4-10-23)26(35)33-15-17-34(18-16-33)38(36,37)24-11-7-22(29)8-12-24/h1-14H,15-18H2,(H,30,31,32)
InChIKeyAMOUXYSQGKHOAV-UHFFFAOYSA-N
MW552.03 g/mol
LogP4.83
Rot. Bonds6

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 58716729) has the molecular formula C27H23ClFN5O3S and a molecular weight of 552.03 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID58716729
Molecular FormulaC27H23ClFN5O3S
Molecular Weight552.03 g/mol
Exact Mass551.12
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H23ClFN5O3S/c28-21-5-1-19(2-6-21)25-13-14-30-27(32-25)31-23-9-3-20(4-10-23)26(35)33-15-17-34(18-16-33)38(36,37)24-11-7-22(29)8-12-24/h1-14H,15-18H2,(H,30,31,32)
InChIKeyAMOUXYSQGKHOAV-UHFFFAOYSA-N
XLogP4.83
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 58716729) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AMOUXYSQGKHOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3S/c28-21-5-1-19(2-6-21)25-13-14-30-27(32-25)31-23-9-3-20(4-10-23)26(35)33-15-17-34(18-16-33)38(36,37)24-11-7-22(29)8-12-24/h1-14H,15-18H2,(H,30,31,32).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 552.03 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 58716729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).