[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C15H20N2O5S — CID 7981280

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C15H20N2O5S/c1-16(2)14(18)11-22-15(19)12-6-5-7-13(10-12)23(20,21)17-8-3-4-9-17/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyAVPKXVBSDGJEQY-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.72
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7981280) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7981280
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C15H20N2O5S/c1-16(2)14(18)11-22-15(19)12-6-5-7-13(10-12)23(20,21)17-8-3-4-9-17/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyAVPKXVBSDGJEQY-UHFFFAOYSA-N
XLogP0.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081402
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545199
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 7981280) is [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is AVPKXVBSDGJEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-16(2)14(18)11-22-15(19)12-6-5-7-13(10-12)23(20,21)17-8-3-4-9-17/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7981280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).