4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate

C13H16NO4S- — CID 6969777

IUPAC4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C13H17NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)/p-1/t10-/m1/s1
InChIKeyLJAXOFQLRQKTES-SNVBAGLBSA-M
MW282.34 g/mol
LogP0.47
Rot. Bonds3

About 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate

4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 6969777) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID6969777
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1
InChIInChI=1S/C13H17NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)/p-1/t10-/m1/s1
InChIKeyLJAXOFQLRQKTES-SNVBAGLBSA-M
XLogP0.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate (CID 6969777) is 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1.
What is the InChIKey of 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is LJAXOFQLRQKTES-SNVBAGLBSA-M. The full InChI is InChI=1S/C13H17NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)/p-1/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate?
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 6969777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).