N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide

C16H25N3O3S — CID 119539774

IUPACN-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C(=O)N2CCC(CNC)C2)cc1
InChIInChI=1S/C16H25N3O3S/c1-3-10-23(21,22)18-15-6-4-14(5-7-15)16(20)19-9-8-13(12-19)11-17-2/h4-7,13,17-18H,3,8-12H2,1-2H3
InChIKeyAGRGEQFFDKJGOD-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.52
Rot. Bonds7

About N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide

N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 119539774) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID119539774
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C(=O)N2CCC(CNC)C2)cc1
InChIInChI=1S/C16H25N3O3S/c1-3-10-23(21,22)18-15-6-4-14(5-7-15)16(20)19-9-8-13(12-19)11-17-2/h4-7,13,17-18H,3,8-12H2,1-2H3
InChIKeyAGRGEQFFDKJGOD-UHFFFAOYSA-N
XLogP1.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 119541041
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119538355
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119540763
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119541678
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 119539094
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide (CID 119539774) is N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(C(=O)N2CCC(CNC)C2)cc1.
What is the InChIKey of N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is AGRGEQFFDKJGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-3-10-23(21,22)18-15-6-4-14(5-7-15)16(20)19-9-8-13(12-19)11-17-2/h4-7,13,17-18H,3,8-12H2,1-2H3.
What are the key properties of N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide?
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 119539774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).