methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate

C17H22N2O5S — CID 9439545

IUPACmethyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC2)CC1
InChIInChI=1S/C17H22N2O5S/c1-24-17(21)14-5-2-3-6-15(14)25(22,23)19-11-7-13(8-12-19)16(20)18-9-4-10-18/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyUUCLQGDXFGWCHH-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.11
Rot. Bonds4

About methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 9439545) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID9439545
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC2)CC1
InChIInChI=1S/C17H22N2O5S/c1-24-17(21)14-5-2-3-6-15(14)25(22,23)19-11-7-13(8-12-19)16(20)18-9-4-10-18/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyUUCLQGDXFGWCHH-UHFFFAOYSA-N
XLogP1.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate (CID 9439545) is methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC2)CC1.
What is the InChIKey of methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is UUCLQGDXFGWCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-24-17(21)14-5-2-3-6-15(14)25(22,23)19-11-7-13(8-12-19)16(20)18-9-4-10-18/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 366.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 9439545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).