naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C24H25NO4S — CID 7926804

IUPACnaphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4ccccc4c3)cc2)C1
InChIInChI=1S/C24H25NO4S/c1-17-13-18(2)16-25(15-17)30(27,28)23-11-8-20(9-12-23)24(26)29-22-10-7-19-5-3-4-6-21(19)14-22/h3-12,14,17-18H,13,15-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyFAGSIAMTUCYXLB-QZTJIDSGSA-N
MW423.53 g/mol
LogP4.73
Rot. Bonds4

About naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7926804) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7926804
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Namenaphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4ccccc4c3)cc2)C1
InChIInChI=1S/C24H25NO4S/c1-17-13-18(2)16-25(15-17)30(27,28)23-11-8-20(9-12-23)24(26)29-22-10-7-19-5-3-4-6-21(19)14-22/h3-12,14,17-18H,13,15-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyFAGSIAMTUCYXLB-QZTJIDSGSA-N
XLogP4.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8779230
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600668
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197040
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 7926804) is naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4ccccc4c3)cc2)C1.
What is the InChIKey of naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is FAGSIAMTUCYXLB-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-17-13-18(2)16-25(15-17)30(27,28)23-11-8-20(9-12-23)24(26)29-22-10-7-19-5-3-4-6-21(19)14-22/h3-12,14,17-18H,13,15-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 423.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7926804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).