methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride

C16H25ClN2O4S — CID 120715277

IUPACmethyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2cc(C(=O)OC)cc(C)c2C)C1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-11-8-13(16(19)22-4)9-15(12(11)2)23(20,21)18-7-5-6-14(10-18)17-3;/h8-9,14,17H,5-7,10H2,1-4H3;1H
InChIKeyNWAJTNHKGLUIHE-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.88
Rot. Bonds4

About methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120715277) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120715277
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2cc(C(=O)OC)cc(C)c2C)C1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-11-8-13(16(19)22-4)9-15(12(11)2)23(20,21)18-7-5-6-14(10-18)17-3;/h8-9,14,17H,5-7,10H2,1-4H3;1H
InChIKeyNWAJTNHKGLUIHE-UHFFFAOYSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
N-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 120715329
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357
1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715241
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
CID 120715107
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 120715277) is methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is CNC1CCCN(S(=O)(=O)c2cc(C(=O)OC)cc(C)c2C)C1.Cl.
What is the InChIKey of methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is NWAJTNHKGLUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-11-8-13(16(19)22-4)9-15(12(11)2)23(20,21)18-7-5-6-14(10-18)17-3;/h8-9,14,17H,5-7,10H2,1-4H3;1H.
What are the key properties of methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120715277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).