methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate

C15H20ClNO4S — CID 85496512

IUPACmethyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-3-12-6-4-5-9-17(12)22(19,20)14-10-11(15(18)21-2)7-8-13(14)16/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyMGFVEEBITXHKRS-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate

methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 85496512) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID85496512
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Namemethyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-3-12-6-4-5-9-17(12)22(19,20)14-10-11(15(18)21-2)7-8-13(14)16/h7-8,10,12H,3-6,9H2,1-2H3
InChIKeyMGFVEEBITXHKRS-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80695012
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CID 119969153
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
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methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 47071466
4-chloro-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 80695525
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate (CID 85496512) is methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate is CCC1CCCCN1S(=O)(=O)c1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is MGFVEEBITXHKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-3-12-6-4-5-9-17(12)22(19,20)14-10-11(15(18)21-2)7-8-13(14)16/h7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate?
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 345.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 85496512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).