4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide

C13H19FN2O3S — CID 82843648

IUPAC4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H19FN2O3S/c1-16(9-10-4-2-3-7-19-10)20(17,18)11-5-6-13(15)12(14)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3
InChIKeySCPSOSOVNOWGJZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.60
Rot. Bonds4

About 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide

4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 82843648) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID82843648
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H19FN2O3S/c1-16(9-10-4-2-3-7-19-10)20(17,18)11-5-6-13(15)12(14)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3
InChIKeySCPSOSOVNOWGJZ-UHFFFAOYSA-N
XLogP1.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.60
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

4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261
N,3-dimethyl-N-(oxan-2-ylmethyl)-4-propan-2-yloxybenzenesulfonamide
CID 86825288
4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 82843657
5-fluoro-2-(hydroxymethyl)-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 102919764

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 82843648) is 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCCO1)S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is SCPSOSOVNOWGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-16(9-10-4-2-3-7-19-10)20(17,18)11-5-6-13(15)12(14)8-11/h5-6,8,10H,2-4,7,9,15H2,1H3.
What are the key properties of 4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide?
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.60, 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-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82843648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).