[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate

C23H26N2O8S — CID 51518485

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C23H26N2O8S/c1-15-10-16(2)13-24(12-15)22(26)14-32-23(27)18-5-8-20(9-6-18)33-34(30,31)21-11-19(25(28)29)7-4-17(21)3/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyWOKFVVLOLKEMAE-HOTGVXAUSA-N
MW490.53 g/mol
LogP3.33
Rot. Bonds7

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate (PubChem CID 51518485) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
PubChem CID51518485
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C23H26N2O8S/c1-15-10-16(2)13-24(12-15)22(26)14-32-23(27)18-5-8-20(9-6-18)33-34(30,31)21-11-19(25(28)29)7-4-17(21)3/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyWOKFVVLOLKEMAE-HOTGVXAUSA-N
XLogP3.33
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55307438
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51925116
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2457121
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate (CID 51518485) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is WOKFVVLOLKEMAE-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-15-10-16(2)13-24(12-15)22(26)14-32-23(27)18-5-8-20(9-6-18)33-34(30,31)21-11-19(25(28)29)7-4-17(21)3/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 490.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 51518485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).