methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C13H16ClNO4S — CID 796345

IUPACmethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO4S/c1-19-13(16)11-9-10(5-6-12(11)14)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyLGWXTVSTGSWZKG-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.30
Rot. Bonds3

About methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 796345) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID796345
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO4S/c1-19-13(16)11-9-10(5-6-12(11)14)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyLGWXTVSTGSWZKG-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
2-Chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
Methyl 2,4-dichloro-5-[(2-oxo-1-pyrrolidinyl)sulfonyl]benzoate
CID 2994166
2-Chloro-5-{[isopropyl(methyl)amino]sulfonyl}benzoic acid
CID 2555978
Methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2843192
4-Chloro-3-(piperidine-1-sulfonyl)-benzoic acid
CID 767899
Methyl 4-chloro-3-[(diethylamino)sulfonyl]benzoate
CID 797030
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512
Ethyl 4-chloro-3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 6462758

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 796345) is methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is LGWXTVSTGSWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-13(16)11-9-10(5-6-12(11)14)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 317.79 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 796345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).