methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

C15H23ClN2O4S — CID 119991348

IUPACmethyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-11-6-7-13(9-14(11)15(18)21-3)22(19,20)17-8-4-5-12(17)10-16-2;/h6-7,9,12,16H,4-5,8,10H2,1-3H3;1H
InChIKeyACIIVILIYJJWPB-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119991348) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119991348
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Namemethyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCCN1S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-11-6-7-13(9-14(11)15(18)21-3)22(19,20)17-8-4-5-12(17)10-16-2;/h6-7,9,12,16H,4-5,8,10H2,1-3H3;1H
InChIKeyACIIVILIYJJWPB-UHFFFAOYSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712112
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906
1-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991298
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 119959935
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
CID 120584747
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylisoindole-1,3-dione;hydrochloride
CID 119991239

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119991348) is methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is CNCC1CCCN1S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.Cl.
What is the InChIKey of methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is ACIIVILIYJJWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-11-6-7-13(9-14(11)15(18)21-3)22(19,20)17-8-4-5-12(17)10-16-2;/h6-7,9,12,16H,4-5,8,10H2,1-3H3;1H.
What are the key properties of methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119991348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).