2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine

C22H30ClN5O3S — CID 18566594

IUPAC2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1
InChIInChI=1S/C22H30ClN5O3S/c1-16-13-19(31-3)20(15-18(16)23)32(29,30)28-11-9-27(10-12-28)22-24-17(2)14-21(25-22)26-7-5-4-6-8-26/h13-15H,4-12H2,1-3H3
InChIKeyVLJWBWZPISQQSC-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine

2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine (PubChem CID 18566594) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
PubChem CID18566594
Molecular FormulaC22H30ClN5O3S
Molecular Weight480.03 g/mol
Exact Mass479.18
IUPAC Name2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1
InChIInChI=1S/C22H30ClN5O3S/c1-16-13-19(31-3)20(15-18(16)23)32(29,30)28-11-9-27(10-12-28)22-24-17(2)14-21(25-22)26-7-5-4-6-8-26/h13-15H,4-12H2,1-3H3
InChIKeyVLJWBWZPISQQSC-UHFFFAOYSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333161
2-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 50945939
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
4-[2-[4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27475852
4-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27477893
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 27478059
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 46362643
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339882
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
The IUPAC name of 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine (CID 18566594) is 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine is COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
The InChIKey is VLJWBWZPISQQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3S/c1-16-13-19(31-3)20(15-18(16)23)32(29,30)28-11-9-27(10-12-28)22-24-17(2)14-21(25-22)26-7-5-4-6-8-26/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine has a molecular weight of 480.03 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 18566594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).