methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate

C17H24N2O4S — CID 52505369

IUPACmethyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)cc1
InChIInChI=1S/C17H24N2O4S/c1-23-17(20)14-6-8-16(9-7-14)24(21,22)19-12-4-5-15(19)13-18-10-2-3-11-18/h6-9,15H,2-5,10-13H2,1H3/t15-/m1/s1
InChIKeyQMSRQHAJNDNGNI-OAHLLOKOSA-N
MW352.46 g/mol
LogP1.72
Rot. Bonds5

About methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 52505369) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID52505369
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)cc1
InChIInChI=1S/C17H24N2O4S/c1-23-17(20)14-6-8-16(9-7-14)24(21,22)19-12-4-5-15(19)13-18-10-2-3-11-18/h6-9,15H,2-5,10-13H2,1H3/t15-/m1/s1
InChIKeyQMSRQHAJNDNGNI-OAHLLOKOSA-N
XLogP1.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate 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

methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate
CID 71910389
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 26562171
methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 27443569
[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 161255000
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
CID 42943935
1-[4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 47813960
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 51320524

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 52505369) is methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2CN2CCCC2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is QMSRQHAJNDNGNI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-23-17(20)14-6-8-16(9-7-14)24(21,22)19-12-4-5-15(19)13-18-10-2-3-11-18/h6-9,15H,2-5,10-13H2,1H3/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 352.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 52505369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).