[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C17H22ClNO5S — CID 2502975

IUPAC[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C17H22ClNO5S/c1-11-6-12(2)9-19(8-11)16(20)10-24-17(21)14-7-13(25(3,22)23)4-5-15(14)18/h4-5,7,11-12H,6,8-10H2,1-3H3/t11-,12+
InChIKeyNVLCJEDFMRGIGS-TXEJJXNPSA-N
MW387.89 g/mol
LogP2.40
Rot. Bonds4

About [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502975) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502975
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C17H22ClNO5S/c1-11-6-12(2)9-19(8-11)16(20)10-24-17(21)14-7-13(25(3,22)23)4-5-15(14)18/h4-5,7,11-12H,6,8-10H2,1-3H3/t11-,12+
InChIKeyNVLCJEDFMRGIGS-TXEJJXNPSA-N
XLogP2.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 2-chloro-5-methylsulfonylbenzoate
CID 7466290
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654403
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533468
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849980
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803545
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823706
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2502975) is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1.
What is the InChIKey of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is NVLCJEDFMRGIGS-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-11-6-12(2)9-19(8-11)16(20)10-24-17(21)14-7-13(25(3,22)23)4-5-15(14)18/h4-5,7,11-12H,6,8-10H2,1-3H3/t11-,12+.
What are the key properties of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 387.89 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).