2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine

C16H17Cl2N3O3S — CID 90558922

IUPAC2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
SMILESCc1cc(S(=O)(=O)N2CCC(Oc3ncccn3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3O3S/c1-11-9-15(14(18)10-13(11)17)25(22,23)21-7-3-12(4-8-21)24-16-19-5-2-6-20-16/h2,5-6,9-10,12H,3-4,7-8H2,1H3
InChIKeyDFEPDAIEEJHKBN-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine

2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine (PubChem CID 90558922) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
PubChem CID90558922
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
SMILESCc1cc(S(=O)(=O)N2CCC(Oc3ncccn3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3O3S/c1-11-9-15(14(18)10-13(11)17)25(22,23)21-7-3-12(4-8-21)24-16-19-5-2-6-20-16/h2,5-6,9-10,12H,3-4,7-8H2,1H3
InChIKeyDFEPDAIEEJHKBN-UHFFFAOYSA-N
XLogP3.32
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
The IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine (CID 90558922) is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
The canonical SMILES for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine is Cc1cc(S(=O)(=O)N2CCC(Oc3ncccn3)CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
The InChIKey is DFEPDAIEEJHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-11-9-15(14(18)10-13(11)17)25(22,23)21-7-3-12(4-8-21)24-16-19-5-2-6-20-16/h2,5-6,9-10,12H,3-4,7-8H2,1H3.
What are the key properties of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine has a molecular weight of 402.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine is sourced from PubChem (CID 90558922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).