[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone

C14H20N2O3S — CID 63263866

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCNCC1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-15-9-11-7-8-16(10-11)14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,11,15H,7-10H2,1-2H3
InChIKeyPOPADVZWMXYRIP-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.77
Rot. Bonds4

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 63263866) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID63263866
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCNCC1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-15-9-11-7-8-16(10-11)14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,11,15H,7-10H2,1-2H3
InChIKeyPOPADVZWMXYRIP-UHFFFAOYSA-N
XLogP0.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119540763
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 119539094
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119541678
[3-(bromomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80667807
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 119541041
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 119539774
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119538355

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone (CID 63263866) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone is CNCC1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is POPADVZWMXYRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-15-9-11-7-8-16(10-11)14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 296.39 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 63263866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).