methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

C15H23ClN2O5S — CID 120712112

IUPACmethyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(C(=O)OC)c(OC)c1.Cl
InChIInChI=1S/C15H22N2O5S.ClH/c1-16-10-11-5-4-8-17(11)23(19,20)12-6-7-13(15(18)22-3)14(9-12)21-2;/h6-7,9,11,16H,4-5,8,10H2,1-3H3;1H
InChIKeyGDDMGVNHCUTURA-UHFFFAOYSA-N
MW378.88 g/mol
LogP1.28
Rot. Bonds6

About methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120712112) has the molecular formula C15H23ClN2O5S and a molecular weight of 378.88 g/mol. Its IUPAC name is methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120712112
Molecular FormulaC15H23ClN2O5S
Molecular Weight378.88 g/mol
Exact Mass378.10
IUPAC Namemethyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(C(=O)OC)c(OC)c1.Cl
InChIInChI=1S/C15H22N2O5S.ClH/c1-16-10-11-5-4-8-17(11)23(19,20)12-6-7-13(15(18)22-3)14(9-12)21-2;/h6-7,9,11,16H,4-5,8,10H2,1-3H3;1H
InChIKeyGDDMGVNHCUTURA-UHFFFAOYSA-N
XLogP1.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
methyl 2-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120710099
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712156
1-(3-methoxy-4-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 120681723
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991352
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (CID 120712112) is methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is CNCC1CCCN1S(=O)(=O)c1ccc(C(=O)OC)c(OC)c1.Cl.
What is the InChIKey of methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is GDDMGVNHCUTURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S.ClH/c1-16-10-11-5-4-8-17(11)23(19,20)12-6-7-13(15(18)22-3)14(9-12)21-2;/h6-7,9,11,16H,4-5,8,10H2,1-3H3;1H.
What are the key properties of methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120712112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).