(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride

C20H31ClN2O4S — CID 18776230

IUPAC(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OC3CCCN(C)C3)c2)C1.Cl
InChIInChI=1S/C20H30N2O4S.ClH/c1-15-10-16(2)13-22(12-15)27(24,25)19-8-4-6-17(11-19)20(23)26-18-7-5-9-21(3)14-18;/h4,6,8,11,15-16,18H,5,7,9-10,12-14H2,1-3H3;1H
InChIKeyWVVALQNJISYRDG-UHFFFAOYSA-N
MW431.00 g/mol
LogP3.03
Rot. Bonds4

About (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride

(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride (PubChem CID 18776230) has the molecular formula C20H31ClN2O4S and a molecular weight of 431.00 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
PubChem CID18776230
Molecular FormulaC20H31ClN2O4S
Molecular Weight431.00 g/mol
Exact Mass430.17
IUPAC Name(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OC3CCCN(C)C3)c2)C1.Cl
InChIInChI=1S/C20H30N2O4S.ClH/c1-15-10-16(2)13-22(12-15)27(24,25)19-8-4-6-17(11-19)20(23)26-18-7-5-9-21(3)14-18;/h4,6,8,11,15-16,18H,5,7,9-10,12-14H2,1-3H3;1H
InChIKeyWVVALQNJISYRDG-UHFFFAOYSA-N
XLogP3.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548573
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374919
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2374915
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55355211
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559117
(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 55378752
(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 55559615
(4-cyanophenyl)methyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2642170

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride (CID 18776230) is (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OC3CCCN(C)C3)c2)C1.Cl.
What is the InChIKey of (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride?
The InChIKey is WVVALQNJISYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S.ClH/c1-15-10-16(2)13-22(12-15)27(24,25)19-8-4-6-17(11-19)20(23)26-18-7-5-9-21(3)14-18;/h4,6,8,11,15-16,18H,5,7,9-10,12-14H2,1-3H3;1H.
What are the key properties of (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride?
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride has a molecular weight of 431.00 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 18776230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).