methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate

C23H27FN2O5S — CID 55513168

IUPACmethyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O5S/c1-31-22(27)13-15-25(16-18-6-3-2-4-7-18)23(28)19-8-5-14-26(17-19)32(29,30)21-11-9-20(24)10-12-21/h2-4,6-7,9-12,19H,5,8,13-17H2,1H3
InChIKeyRVFDAOOULFITSH-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.82
Rot. Bonds8

About methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate (PubChem CID 55513168) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
PubChem CID55513168
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Namemethyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN2O5S/c1-31-22(27)13-15-25(16-18-6-3-2-4-7-18)23(28)19-8-5-14-26(17-19)32(29,30)21-11-9-20(24)10-12-21/h2-4,6-7,9-12,19H,5,8,13-17H2,1H3
InChIKeyRVFDAOOULFITSH-UHFFFAOYSA-N
XLogP2.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate 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 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate (CID 55513168) is methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
The InChIKey is RVFDAOOULFITSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-31-22(27)13-15-25(16-18-6-3-2-4-7-18)23(28)19-8-5-14-26(17-19)32(29,30)21-11-9-20(24)10-12-21/h2-4,6-7,9-12,19H,5,8,13-17H2,1H3.
What are the key properties of methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate has a molecular weight of 462.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 55513168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).