methyl 3-piperidin-1-ylsulfonylbenzoate

C13H17NO4S — CID 2057603

IUPACmethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyMZVFVRZACUFIER-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.65
Rot. Bonds3

About methyl 3-piperidin-1-ylsulfonylbenzoate

methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2057603) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2057603
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyMZVFVRZACUFIER-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Probenecid
CID 4911
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
Benzoic acid, 3-(aminosulfonyl)-, methyl ester
CID 108836
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
3-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 767690
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
Ethyl 3-sulfamoylbenzoate
CID 108837
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
Ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 2405728

Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 3-piperidin-1-ylsulfonylbenzoate (CID 2057603) is methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 3-piperidin-1-ylsulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MZVFVRZACUFIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-13(15)11-6-5-7-12(10-11)19(16,17)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of methyl 3-piperidin-1-ylsulfonylbenzoate?
methyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 283.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2057603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).