[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C18H26N2O5S — CID 7960735

IUPAC[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C18H26N2O5S/c1-13-8-14(2)11-20(10-13)17(21)12-25-18(22)15-6-5-7-16(9-15)26(23,24)19(3)4/h5-7,9,13-14H,8,10-12H2,1-4H3/t13-,14+
InChIKeyTVLFBNMUIXHDNT-OKILXGFUSA-N
MW382.48 g/mol
LogP1.60
Rot. Bonds5

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

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7960735) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7960735
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C18H26N2O5S/c1-13-8-14(2)11-20(10-13)17(21)12-25-18(22)15-6-5-7-16(9-15)26(23,24)19(3)4/h5-7,9,13-14H,8,10-12H2,1-4H3/t13-,14+
InChIKeyTVLFBNMUIXHDNT-OKILXGFUSA-N
XLogP1.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4803894
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973541
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 26888500
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 7960735) is [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1.
What is the InChIKey of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is TVLFBNMUIXHDNT-OKILXGFUSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13-8-14(2)11-20(10-13)17(21)12-25-18(22)15-6-5-7-16(9-15)26(23,24)19(3)4/h5-7,9,13-14H,8,10-12H2,1-4H3/t13-,14+.
What are the key properties of [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 382.48 g/mol, XLogP of 1.60, 5 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] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7960735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).