4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine

C18H16ClFN4O2S2 — CID 121107498

IUPAC4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C18H16ClFN4O2S2/c19-16-5-6-18(27-16)28(25,26)24-9-7-23(8-10-24)17-11-15(21-12-22-17)13-1-3-14(20)4-2-13/h1-6,11-12H,7-10H2
InChIKeyFSHCCVHWEDWQIZ-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.51
Rot. Bonds4

About 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine

4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine (PubChem CID 121107498) has the molecular formula C18H16ClFN4O2S2 and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
PubChem CID121107498
Molecular FormulaC18H16ClFN4O2S2
Molecular Weight438.94 g/mol
Exact Mass438.04
IUPAC Name4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C18H16ClFN4O2S2/c19-16-5-6-18(27-16)28(25,26)24-9-7-23(8-10-24)17-11-15(21-12-22-17)13-1-3-14(20)4-2-13/h1-6,11-12H,7-10H2
InChIKeyFSHCCVHWEDWQIZ-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107500
1-(5-chlorothiophen-2-yl)sulfonyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 60563458
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-phenylpyridazine
CID 42110738
4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107488
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107411

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The IUPAC name of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine (CID 121107498) is 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine.
What is the SMILES notation for 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The canonical SMILES for 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine is O=S(=O)(c1ccc(Cl)s1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The InChIKey is FSHCCVHWEDWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S2/c19-16-5-6-18(27-16)28(25,26)24-9-7-23(8-10-24)17-11-15(21-12-22-17)13-1-3-14(20)4-2-13/h1-6,11-12H,7-10H2.
What are the key properties of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine has a molecular weight of 438.94 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine is sourced from PubChem (CID 121107498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).