(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C20H22ClNO4S — CID 16548573

IUPAC(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C20H22ClNO4S/c1-14-10-15(2)13-22(12-14)27(24,25)19-5-3-4-16(11-19)20(23)26-18-8-6-17(21)7-9-18/h3-9,11,14-15H,10,12-13H2,1-2H3
InChIKeyBCCVQVZTXVMUKN-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.23
Rot. Bonds4

About (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 16548573) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID16548573
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C20H22ClNO4S/c1-14-10-15(2)13-22(12-14)27(24,25)19-5-3-4-16(11-19)20(23)26-18-8-6-17(21)7-9-18/h3-9,11,14-15H,10,12-13H2,1-2H3
InChIKeyBCCVQVZTXVMUKN-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.23
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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
(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
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 16548573) is (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is BCCVQVZTXVMUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-10-15(2)13-22(12-14)27(24,25)19-5-3-4-16(11-19)20(23)26-18-8-6-17(21)7-9-18/h3-9,11,14-15H,10,12-13H2,1-2H3.
What are the key properties of (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 407.92 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16548573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).