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

C13H19FN2O3S — CID 80645574

IUPAC5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCC2CCOCC2)c1F
InChIInChI=1S/C13H19FN2O3S/c1-9-6-11(15)7-12(13(9)14)20(17,18)16-8-10-2-4-19-5-3-10/h6-7,10,16H,2-5,8,15H2,1H3
InChIKeyVEYXEHRXYSFZPL-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.42
Rot. Bonds4

About 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 80645574) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID80645574
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCC2CCOCC2)c1F
InChIInChI=1S/C13H19FN2O3S/c1-9-6-11(15)7-12(13(9)14)20(17,18)16-8-10-2-4-19-5-3-10/h6-7,10,16H,2-5,8,15H2,1H3
InChIKeyVEYXEHRXYSFZPL-UHFFFAOYSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-N-(cyclopentylmethyl)-2-fluorobenzenesulfonamide
CID 43370937
5-amino-2-fluoro-3-methyl-N-propylbenzenesulfonamide
CID 80645551
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
4-amino-2,6-dichloro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726263
5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119438
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726955
2,4-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110875681
4-methoxy-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736436
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 80645574) is 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCC2CCOCC2)c1F.
What is the InChIKey of 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is VEYXEHRXYSFZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9-6-11(15)7-12(13(9)14)20(17,18)16-8-10-2-4-19-5-3-10/h6-7,10,16H,2-5,8,15H2,1H3.
What are the key properties of 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80645574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).