[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C17H23ClN2O5S — CID 7823706

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-11-6-12(2)9-20(8-11)16(21)10-25-17(22)13-4-5-14(18)15(7-13)26(23,24)19-3/h4-5,7,11-12,19H,6,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyLDLUNOSTQCOUFZ-VXGBXAGGSA-N
MW402.90 g/mol
LogP1.91
Rot. Bonds5

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823706) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823706
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-11-6-12(2)9-20(8-11)16(21)10-25-17(22)13-4-5-14(18)15(7-13)26(23,24)19-3/h4-5,7,11-12,19H,6,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyLDLUNOSTQCOUFZ-VXGBXAGGSA-N
XLogP1.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601624
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973541
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823706) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is LDLUNOSTQCOUFZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-11-6-12(2)9-20(8-11)16(21)10-25-17(22)13-4-5-14(18)15(7-13)26(23,24)19-3/h4-5,7,11-12,19H,6,8-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 402.90 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).