ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate

C14H20N2O4S — CID 115312454

IUPACethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2CN)cc1
InChIInChI=1S/C14H20N2O4S/c1-2-20-14(17)11-5-7-13(8-6-11)21(18,19)16-9-3-4-12(16)10-15/h5-8,12H,2-4,9-10,15H2,1H3
InChIKeyAJWSPULLSSHFPE-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.98
Rot. Bonds5

About ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate

ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 115312454) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID115312454
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2CN)cc1
InChIInChI=1S/C14H20N2O4S/c1-2-20-14(17)11-5-7-13(8-6-11)21(18,19)16-9-3-4-12(16)10-15/h5-8,12H,2-4,9-10,15H2,1H3
InChIKeyAJWSPULLSSHFPE-UHFFFAOYSA-N
XLogP0.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 115312365
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120707986
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988891
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101
ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 115312454) is ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2CN)cc1.
What is the InChIKey of ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is AJWSPULLSSHFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-14(17)11-5-7-13(8-6-11)21(18,19)16-9-3-4-12(16)10-15/h5-8,12H,2-4,9-10,15H2,1H3.
What are the key properties of ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 312.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 115312454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).