5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine

C18H20ClN3O5S — CID 122259676

IUPAC5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C18H20ClN3O5S/c19-13-10-20-18(21-11-13)27-14-3-1-6-22(12-14)28(23,24)15-4-5-16-17(9-15)26-8-2-7-25-16/h4-5,9-11,14H,1-3,6-8,12H2
InChIKeyCSBXXQFNBLLGJN-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.52
Rot. Bonds4

About 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine

5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine (PubChem CID 122259676) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
PubChem CID122259676
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C18H20ClN3O5S/c19-13-10-20-18(21-11-13)27-14-3-1-6-22(12-14)28(23,24)15-4-5-16-17(9-15)26-8-2-7-25-16/h4-5,9-11,14H,1-3,6-8,12H2
InChIKeyCSBXXQFNBLLGJN-UHFFFAOYSA-N
XLogP2.52
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259604
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
5-chloro-2-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259645
5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259663
2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine
CID 131939168
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
5-chloro-2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122267332
5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
3-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]oxypyridine
CID 122248138
3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine
CID 100633882
2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine
CID 122259616

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
The IUPAC name of 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine (CID 122259676) is 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
The InChIKey is CSBXXQFNBLLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c19-13-10-20-18(21-11-13)27-14-3-1-6-22(12-14)28(23,24)15-4-5-16-17(9-15)26-8-2-7-25-16/h4-5,9-11,14H,1-3,6-8,12H2.
What are the key properties of 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine?
5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine has a molecular weight of 425.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122259676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).