methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

C14H21ClN2O4S — CID 119991295

IUPACmethyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-15-10-11-6-5-9-16(11)21(18,19)13-8-4-3-7-12(13)14(17)20-2;/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3;1H
InChIKeyOXAQIRBCEQLNSM-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119991295) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119991295
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccccc1C(=O)OC.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-15-10-11-6-5-9-16(11)21(18,19)13-8-4-3-7-12(13)14(17)20-2;/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3;1H
InChIKeyOXAQIRBCEQLNSM-UHFFFAOYSA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712112
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[1-(2-ethylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712080
methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984950
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
CID 97002280
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
N-methyl-1-[1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119991295) is methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is CNCC1CCCN1S(=O)(=O)c1ccccc1C(=O)OC.Cl.
What is the InChIKey of methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is OXAQIRBCEQLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-15-10-11-6-5-9-16(11)21(18,19)13-8-4-3-7-12(13)14(17)20-2;/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3;1H.
What are the key properties of methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119991295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).