2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine

C16H18ClN3O3S — CID 122259616

IUPAC2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C16H18ClN3O3S/c17-14-9-18-16(19-10-14)23-15-7-4-8-20(11-15)24(21,22)12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15H,4,7-8,11-12H2
InChIKeyPIFKFQWJPKLALH-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.50
Rot. Bonds5

About 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine

2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine (PubChem CID 122259616) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine.

Molecular Properties

Compound Name2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine
PubChem CID122259616
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C16H18ClN3O3S/c17-14-9-18-16(19-10-14)23-15-7-4-8-20(11-15)24(21,22)12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15H,4,7-8,11-12H2
InChIKeyPIFKFQWJPKLALH-UHFFFAOYSA-N
XLogP2.50
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122257583
5-chloro-2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122267332
5-chloro-2-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259645
3-[(3R)-1-benzylsulfonylpyrrolidin-3-yl]oxypyridine
CID 129381862
5-chloro-2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259604
5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1-benzylsulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714938
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268440
1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
CID 140984161
5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259663
5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
CID 122259676

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine?
The IUPAC name of 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine (CID 122259616) is 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine.
What is the SMILES notation for 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine?
The canonical SMILES for 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine is O=S(=O)(Cc1ccccc1)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine?
The InChIKey is PIFKFQWJPKLALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c17-14-9-18-16(19-10-14)23-15-7-4-8-20(11-15)24(21,22)12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15H,4,7-8,11-12H2.
What are the key properties of 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine?
2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine has a molecular weight of 367.86 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine is sourced from PubChem (CID 122259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).