methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C14H19NO4S — CID 787653

IUPACmethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C14H19NO4S/c1-11-7-9-15(10-8-11)20(17,18)13-5-3-12(4-6-13)14(16)19-2/h3-6,11H,7-10H2,1-2H3
InChIKeyNBYHONTUFQXPIU-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.89
Rot. Bonds3

About methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 787653) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID787653
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C14H19NO4S/c1-11-7-9-15(10-8-11)20(17,18)13-5-3-12(4-6-13)14(16)19-2/h3-6,11H,7-10H2,1-2H3
InChIKeyNBYHONTUFQXPIU-UHFFFAOYSA-N
XLogP1.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-methylpiperidin-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

Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
Methyl 4-sulphamoylbenzoate
CID 89847
4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
4-(Morpholine-4-sulfonyl)benzoic acid
CID 559416
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
Ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 2405728
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 787653) is methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is NBYHONTUFQXPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-7-9-15(10-8-11)20(17,18)13-5-3-12(4-6-13)14(16)19-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 787653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).