4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

C16H25N3O3S — CID 119541678

IUPAC4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCNCC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)C1
InChIInChI=1S/C16H25N3O3S/c1-12(2)18-23(21,22)15-6-4-14(5-7-15)16(20)19-9-8-13(11-19)10-17-3/h4-7,12-13,17-18H,8-11H2,1-3H3
InChIKeyQHMNWRHIGVHOLA-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.05
Rot. Bonds6

About 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 119541678) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID119541678
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCNCC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)C1
InChIInChI=1S/C16H25N3O3S/c1-12(2)18-23(21,22)15-6-4-14(5-7-15)16(20)19-9-8-13(11-19)10-17-3/h4-7,12-13,17-18H,8-11H2,1-3H3
InChIKeyQHMNWRHIGVHOLA-UHFFFAOYSA-N
XLogP1.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119540763
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 119539094
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 119541041
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119380917
4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 66260464
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119380916
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
1-[4-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341309

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 119541678) is 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is CNCC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)C1.
What is the InChIKey of 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QHMNWRHIGVHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12(2)18-23(21,22)15-6-4-14(5-7-15)16(20)19-9-8-13(11-19)10-17-3/h4-7,12-13,17-18H,8-11H2,1-3H3.
What are the key properties of 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 119541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).