1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine

C24H33ClN4O4S — CID 91247523

IUPAC1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine
SMILESCOc1ccc(C2CN(CN3CCN(S(C)(=O)=O)CC3)CCC2COc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H33ClN4O4S/c1-32-22-6-3-19(4-7-22)23-16-28(18-27-11-13-29(14-12-27)34(2,30)31)10-9-20(23)17-33-24-8-5-21(25)15-26-24/h3-8,15,20,23H,9-14,16-18H2,1-2H3
InChIKeyAQNGZMAWKYFPKQ-UHFFFAOYSA-N
MW509.07 g/mol
LogP2.76
Rot. Bonds8

About 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine

1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine (PubChem CID 91247523) has the molecular formula C24H33ClN4O4S and a molecular weight of 509.07 g/mol. Its IUPAC name is 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine
PubChem CID91247523
Molecular FormulaC24H33ClN4O4S
Molecular Weight509.07 g/mol
Exact Mass508.19
IUPAC Name1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine
SMILESCOc1ccc(C2CN(CN3CCN(S(C)(=O)=O)CC3)CCC2COc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H33ClN4O4S/c1-32-22-6-3-19(4-7-22)23-16-28(18-27-11-13-29(14-12-27)34(2,30)31)10-9-20(23)17-33-24-8-5-21(25)15-26-24/h3-8,15,20,23H,9-14,16-18H2,1-2H3
InChIKeyAQNGZMAWKYFPKQ-UHFFFAOYSA-N
XLogP2.76
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine (CID 91247523) is 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine is COc1ccc(C2CN(CN3CCN(S(C)(=O)=O)CC3)CCC2COc2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine?
The InChIKey is AQNGZMAWKYFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4S/c1-32-22-6-3-19(4-7-22)23-16-28(18-27-11-13-29(14-12-27)34(2,30)31)10-9-20(23)17-33-24-8-5-21(25)15-26-24/h3-8,15,20,23H,9-14,16-18H2,1-2H3.
What are the key properties of 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine?
1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine has a molecular weight of 509.07 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-methoxyphenyl)piperidin-1-yl]methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 91247523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).