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

C14H18NO4S- — CID 2049561

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/p-1/t10-,11-/m1/s1
InChIKeyRDLUCWBSZMWQDA-GHMZBOCLSA-M
MW296.37 g/mol
LogP0.72
Rot. Bonds3

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

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2049561) has the molecular formula C14H18NO4S- and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2049561
Molecular FormulaC14H18NO4S-
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/p-1/t10-,11-/m1/s1
InChIKeyRDLUCWBSZMWQDA-GHMZBOCLSA-M
XLogP0.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 2049561) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is RDLUCWBSZMWQDA-GHMZBOCLSA-M. The full InChI is InChI=1S/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/p-1/t10-,11-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 296.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2049561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).