methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

C14H21ClN2O4S — CID 119977610

IUPACmethyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)C1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-15-9-11-7-8-16(10-11)21(18,19)13-5-3-12(4-6-13)14(17)20-2;/h3-6,11,15H,7-10H2,1-2H3;1H
InChIKeyQCMOKYUHZIAJLN-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119977610) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119977610
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)C1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-15-9-11-7-8-16(10-11)21(18,19)13-5-3-12(4-6-13)14(17)20-2;/h3-6,11,15H,7-10H2,1-2H3;1H
InChIKeyQCMOKYUHZIAJLN-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
N-methyl-1-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977456
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
N-methyl-1-[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 63264368
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119977610) is methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is CNCC1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2)C1.Cl.
What is the InChIKey of methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is QCMOKYUHZIAJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-15-9-11-7-8-16(10-11)21(18,19)13-5-3-12(4-6-13)14(17)20-2;/h3-6,11,15H,7-10H2,1-2H3;1H.
What are the key properties of methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119977610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).