methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate

C17H22ClNO4S — CID 166743816

IUPACmethyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(SC)CC1)O2
InChIInChI=1S/C17H22ClNO4S/c1-10-12(16(20)21-3)9-13(18)15-14(10)22-17(2,23-15)11-5-7-19(24-4)8-6-11/h9,11H,5-8H2,1-4H3
InChIKeyMBGOTUOMECUVLG-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.91
Rot. Bonds3

About methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate (PubChem CID 166743816) has the molecular formula C17H22ClNO4S and a molecular weight of 371.89 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
PubChem CID166743816
Molecular FormulaC17H22ClNO4S
Molecular Weight371.89 g/mol
Exact Mass371.10
IUPAC Namemethyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(SC)CC1)O2
InChIInChI=1S/C17H22ClNO4S/c1-10-12(16(20)21-3)9-13(18)15-14(10)22-17(2,23-15)11-5-7-19(24-4)8-6-11/h9,11H,5-8H2,1-4H3
InChIKeyMBGOTUOMECUVLG-UHFFFAOYSA-N
XLogP3.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-7-chloro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 126682968
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
CID 162436381
(2R)-2-[(1r,4R)-4-aminocyclohexyl]-7-chloro-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxylic acid
CID 162436383
Methyl 7-chloro-2-[4-[3-(difluoromethoxy)azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192970
Methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192972
(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
CID 146192991
Methyl 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
CID 146192992
(2R)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
CID 146192996
(2,3,4,5,6-Pentafluorophenyl) 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylate
CID 146192998
7-Chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid
CID 146193022
7-Chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
CID 146198360
Methyl 7-chloro-2-[4-[3-[fluoro(iodo)methoxy]azetidin-1-yl]cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146200917

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate (CID 166743816) is methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCN(SC)CC1)O2.
What is the InChIKey of methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is MBGOTUOMECUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4S/c1-10-12(16(20)21-3)9-13(18)15-14(10)22-17(2,23-15)11-5-7-19(24-4)8-6-11/h9,11H,5-8H2,1-4H3.
What are the key properties of methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 371.89 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 166743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).