(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C21H25NO4S — CID 16548581

IUPAC(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1
InChIInChI=1S/C21H25NO4S/c1-15-6-4-8-19(11-15)26-21(23)18-7-5-9-20(12-18)27(24,25)22-13-16(2)10-17(3)14-22/h4-9,11-12,16-17H,10,13-14H2,1-3H3
InChIKeyRMETWSJKPLCXID-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.88
Rot. Bonds4

About (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 16548581) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID16548581
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1
InChIInChI=1S/C21H25NO4S/c1-15-6-4-8-19(11-15)26-21(23)18-7-5-9-20(12-18)27(24,25)22-13-16(2)10-17(3)14-22/h4-9,11-12,16-17H,10,13-14H2,1-3H3
InChIKeyRMETWSJKPLCXID-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.88
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-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55355211
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
CID 110824862
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804
N-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
CID 60537681
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085984
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 16548581) is (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is Cc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c1.
What is the InChIKey of (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is RMETWSJKPLCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-6-4-8-19(11-15)26-21(23)18-7-5-9-20(12-18)27(24,25)22-13-16(2)10-17(3)14-22/h4-9,11-12,16-17H,10,13-14H2,1-3H3.
What are the key properties of (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 387.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16548581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).