methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate

C14H18ClNO5S — CID 10569699

IUPACmethyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(N2CCCC(O)C2)cc1Cl
InChIInChI=1S/C14H18ClNO5S/c1-21-14(18)10-6-13(22(2,19)20)12(7-11(10)15)16-5-3-4-9(17)8-16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyZRZDUXOAKOXPGP-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate

methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate (PubChem CID 10569699) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
PubChem CID10569699
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Namemethyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(N2CCCC(O)C2)cc1Cl
InChIInChI=1S/C14H18ClNO5S/c1-21-14(18)10-6-13(22(2,19)20)12(7-11(10)15)16-5-3-4-9(17)8-16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyZRZDUXOAKOXPGP-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate (CID 10569699) is methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(N2CCCC(O)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
The InChIKey is ZRZDUXOAKOXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-21-14(18)10-6-13(22(2,19)20)12(7-11(10)15)16-5-3-4-9(17)8-16/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate?
methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate has a molecular weight of 347.82 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate is sourced from PubChem (CID 10569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).