2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C13H20FN3O2S — CID 79304233

IUPAC2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1cccc(F)c1N
InChIInChI=1S/C13H20FN3O2S/c1-16-8-4-5-10(16)9-17(2)20(18,19)12-7-3-6-11(14)13(12)15/h3,6-7,10H,4-5,8-9,15H2,1-2H3
InChIKeyHJCYEVKMEUQPKK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds4

About 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 79304233) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID79304233
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1cccc(F)c1N
InChIInChI=1S/C13H20FN3O2S/c1-16-8-4-5-10(16)9-17(2)20(18,19)12-7-3-6-11(14)13(12)15/h3,6-7,10H,4-5,8-9,15H2,1-2H3
InChIKeyHJCYEVKMEUQPKK-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,6-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303401
5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79312296
2-hydrazinyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-sulfonamide
CID 79319040
3-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-propylpyrazole-4-sulfonamide
CID 79304613
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
5-fluoro-2-(hydroxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 102919903
2-amino-3-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62058300
2-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-5-sulfonamide
CID 79312411
3-amino-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303402
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79309748
5-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 79317578
5-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 79317908

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 79304233) is 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CN(C)S(=O)(=O)c1cccc(F)c1N.
What is the InChIKey of 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is HJCYEVKMEUQPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-16-8-4-5-10(16)9-17(2)20(18,19)12-7-3-6-11(14)13(12)15/h3,6-7,10H,4-5,8-9,15H2,1-2H3.
What are the key properties of 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79304233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).