4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine

C19H20ClN5O2S — CID 122342123

IUPAC4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-17-5-3-16(4-6-17)14-28(26,27)25-11-9-24(10-12-25)19-13-18(21-15-22-19)23-7-1-2-8-23/h1-8,13,15H,9-12,14H2
InChIKeyOZJWBYISXHENLL-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.57
Rot. Bonds5

About 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine

4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine (PubChem CID 122342123) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
PubChem CID122342123
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-17-5-3-16(4-6-17)14-28(26,27)25-11-9-24(10-12-25)19-13-18(21-15-22-19)23-7-1-2-8-23/h1-8,13,15H,9-12,14H2
InChIKeyOZJWBYISXHENLL-UHFFFAOYSA-N
XLogP2.57
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
CID 20933367
1-[6-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335077
4-(3,5-dimethylpyrazol-1-yl)-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122337635
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343153
4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
CID 53071533
4-[4-[(2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343620
3-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341720

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine (CID 122342123) is 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine is O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The InChIKey is OZJWBYISXHENLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c20-17-5-3-16(4-6-17)14-28(26,27)25-11-9-24(10-12-25)19-13-18(21-15-22-19)23-7-1-2-8-23/h1-8,13,15H,9-12,14H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine has a molecular weight of 417.92 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 122342123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).