4-methyl-3-piperidin-1-ylsulfonylbenzoate

C13H16NO4S- — CID 2057274

IUPAC4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H17NO4S/c1-10-5-6-11(13(15)16)9-12(10)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/p-1
InChIKeyCYDFTQZJAGEURD-UHFFFAOYSA-M
MW282.34 g/mol
LogP0.53
Rot. Bonds3

About 4-methyl-3-piperidin-1-ylsulfonylbenzoate

4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2057274) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2057274
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H17NO4S/c1-10-5-6-11(13(15)16)9-12(10)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/p-1
InChIKeyCYDFTQZJAGEURD-UHFFFAOYSA-M
XLogP0.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide
CID 90697951
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2057274) is 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CYDFTQZJAGEURD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4S/c1-10-5-6-11(13(15)16)9-12(10)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2057274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).