4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine

C20H26ClN5O3S — CID 56699214

IUPAC4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1Cl
InChIInChI=1S/C20H26ClN5O3S/c1-15-22-19(24-7-3-4-8-24)14-20(23-15)25-9-11-26(12-10-25)30(27,28)16-5-6-18(29-2)17(21)13-16/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyPYSUGMFROMYDBA-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.56
Rot. Bonds5

About 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine

4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 56699214) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID56699214
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1Cl
InChIInChI=1S/C20H26ClN5O3S/c1-15-22-19(24-7-3-4-8-24)14-20(23-15)25-9-11-26(12-10-25)30(27,28)16-5-6-18(29-2)17(21)13-16/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyPYSUGMFROMYDBA-UHFFFAOYSA-N
XLogP2.56
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035278
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
4-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473902
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
6-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348613
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035214
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(5-chloro-2-methylphenyl)piperazine
CID 1255328
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334502

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine (CID 56699214) is 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is PYSUGMFROMYDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-15-22-19(24-7-3-4-8-24)14-20(23-15)25-9-11-26(12-10-25)30(27,28)16-5-6-18(29-2)17(21)13-16/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine?
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 451.98 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 56699214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).