methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride

C16H25ClN2O4S — CID 120779111

IUPACmethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(C)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-11-5-6-13(12(9-11)15(19)22-4)23(20,21)18-8-7-14(17)16(2,3)10-18;/h5-6,9,14H,7-8,10,17H2,1-4H3;1H
InChIKeyZGRJETSRIKSWTH-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.95
Rot. Bonds3

About methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride (PubChem CID 120779111) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
PubChem CID120779111
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(C)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-11-5-6-13(12(9-11)15(19)22-4)23(20,21)18-8-7-14(17)16(2,3)10-18;/h5-6,9,14H,7-8,10,17H2,1-4H3;1H
InChIKeyZGRJETSRIKSWTH-UHFFFAOYSA-N
XLogP1.95
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
1-(2-chloro-4-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779997
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
CID 120778972
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
CID 120779109
1-(4-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779305
1-(2-fluoro-4-methoxyphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779398
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride?
The IUPAC name of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride (CID 120779111) is methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride is COC(=O)c1cc(C)ccc1S(=O)(=O)N1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride?
The InChIKey is ZGRJETSRIKSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-11-5-6-13(12(9-11)15(19)22-4)23(20,21)18-8-7-14(17)16(2,3)10-18;/h5-6,9,14H,7-8,10,17H2,1-4H3;1H.
What are the key properties of methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride?
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride is sourced from PubChem (CID 120779111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).