3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide

C9H13FN2O3S — CID 43345867

IUPAC3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCO)ccc1F
InChIInChI=1S/C9H13FN2O3S/c10-8-3-2-7(6-9(8)11)16(14,15)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2
InChIKeyFNULJPWQHOUKDG-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.07
Rot. Bonds5

About 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide

3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide (PubChem CID 43345867) has the molecular formula C9H13FN2O3S and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
PubChem CID43345867
Molecular FormulaC9H13FN2O3S
Molecular Weight248.28 g/mol
Exact Mass248.06
IUPAC Name3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCO)ccc1F
InChIInChI=1S/C9H13FN2O3S/c10-8-3-2-7(6-9(8)11)16(14,15)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2
InChIKeyFNULJPWQHOUKDG-UHFFFAOYSA-N
XLogP0.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide (CID 43345867) is 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCCCO)ccc1F.
What is the InChIKey of 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
The InChIKey is FNULJPWQHOUKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3S/c10-8-3-2-7(6-9(8)11)16(14,15)12-4-1-5-13/h2-3,6,12-13H,1,4-5,11H2.
What are the key properties of 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide?
3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide has a molecular weight of 248.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 43345867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).