dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

C17H24N2O6S — CID 99799663

IUPACdimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCCN(C)[C@@H]1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1
InChIInChI=1S/C17H24N2O6S/c1-5-18(2)14-6-7-19(11-14)26(22,23)15-9-12(16(20)24-3)8-13(10-15)17(21)25-4/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1
InChIKeyVVCHUOAPAVBECX-CQSZACIVSA-N
MW384.45 g/mol
LogP0.97
Rot. Bonds6

About dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (PubChem CID 99799663) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
PubChem CID99799663
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Namedimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCCN(C)[C@@H]1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1
InChIInChI=1S/C17H24N2O6S/c1-5-18(2)14-6-7-19(11-14)26(22,23)15-9-12(16(20)24-3)8-13(10-15)17(21)25-4/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1
InChIKeyVVCHUOAPAVBECX-CQSZACIVSA-N
XLogP0.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99799665
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 154859167
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
(3R)-N-ethyl-N-methyl-1-methylsulfonylpyrrolidin-3-amine
CID 67580808
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (CID 99799663) is dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is CCN(C)[C@@H]1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)C1.
What is the InChIKey of dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is VVCHUOAPAVBECX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-5-18(2)14-6-7-19(11-14)26(22,23)15-9-12(16(20)24-3)8-13(10-15)17(21)25-4/h8-10,14H,5-7,11H2,1-4H3/t14-/m1/s1.
What are the key properties of dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 384.45 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 99799663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).