2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride

C15H23ClFN3O3S — CID 119539702

IUPAC2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)NS(=O)(=O)c2ccccc2F)C1.Cl
InChIInChI=1S/C15H22FN3O3S.ClH/c1-11(15(20)19-8-7-12(10-19)9-17-2)18-23(21,22)14-6-4-3-5-13(14)16;/h3-6,11-12,17-18H,7-10H2,1-2H3;1H
InChIKeyZQOSBFKAZQSOTN-UHFFFAOYSA-N
MW379.89 g/mol
LogP0.98
Rot. Bonds6

About 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride

2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 119539702) has the molecular formula C15H23ClFN3O3S and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
PubChem CID119539702
Molecular FormulaC15H23ClFN3O3S
Molecular Weight379.89 g/mol
Exact Mass379.11
IUPAC Name2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)NS(=O)(=O)c2ccccc2F)C1.Cl
InChIInChI=1S/C15H22FN3O3S.ClH/c1-11(15(20)19-8-7-12(10-19)9-17-2)18-23(21,22)14-6-4-3-5-13(14)16;/h3-6,11-12,17-18H,7-10H2,1-2H3;1H
InChIKeyZQOSBFKAZQSOTN-UHFFFAOYSA-N
XLogP0.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 119394799
2-fluoro-N-[(2S)-1-oxo-1-[(2R)-2-propan-2-ylmorpholin-4-yl]propan-2-yl]benzenesulfonamide
CID 97340478
2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539357
3-(2-fluorophenyl)-2-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546479
2-fluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586856
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 119544649
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55942363
2-fluoro-N-[(2S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 31444972
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
N-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119563131
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543854

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride (CID 119539702) is 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride is CNCC1CCN(C(=O)C(C)NS(=O)(=O)c2ccccc2F)C1.Cl.
What is the InChIKey of 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is ZQOSBFKAZQSOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3S.ClH/c1-11(15(20)19-8-7-12(10-19)9-17-2)18-23(21,22)14-6-4-3-5-13(14)16;/h3-6,11-12,17-18H,7-10H2,1-2H3;1H.
What are the key properties of 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride?
2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119539702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).