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

C13H20FN3O2S — CID 82843657

IUPAC4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C13H20FN3O2S/c1-16-6-5-10(8-16)9-17(2)20(18,19)11-3-4-13(15)12(14)7-11/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyXJKKJZDPOYBNDO-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.98
Rot. Bonds4

About 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 82843657) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID82843657
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2ccc(N)c(F)c2)C1
InChIInChI=1S/C13H20FN3O2S/c1-16-6-5-10(8-16)9-17(2)20(18,19)11-3-4-13(15)12(14)7-11/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyXJKKJZDPOYBNDO-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
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

5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 79901563
4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
CID 63273988
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-acetyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274742
N-methyl-6-(methylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 63274885
4-amino-N-(1-ethylpiperidin-4-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 82845259
3-amino-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63275930
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274882
2-(ethylamino)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-sulfonamide
CID 63275008
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 64899797

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 82843657) is 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is CN1CCC(CN(C)S(=O)(=O)c2ccc(N)c(F)c2)C1.
What is the InChIKey of 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is XJKKJZDPOYBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-16-6-5-10(8-16)9-17(2)20(18,19)11-3-4-13(15)12(14)7-11/h3-4,7,10H,5-6,8-9,15H2,1-2H3.
What are the key properties of 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 82843657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).