2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide

C10H15FN2O5S2 — CID 61223894

IUPAC2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C10H15FN2O5S2/c1-18-6-2-5-13-20(16,17)10-4-3-8(7-9(10)11)19(12,14)15/h3-4,7,13H,2,5-6H2,1H3,(H2,12,14,15)
InChIKeyJLAXVRPZRFSPDQ-UHFFFAOYSA-N
MW326.37 g/mol
LogP-0.21
Rot. Bonds7

About 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide

2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide (PubChem CID 61223894) has the molecular formula C10H15FN2O5S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide
PubChem CID61223894
Molecular FormulaC10H15FN2O5S2
Molecular Weight326.37 g/mol
Exact Mass326.04
IUPAC Name2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C10H15FN2O5S2/c1-18-6-2-5-13-20(16,17)10-4-3-8(7-9(10)11)19(12,14)15/h3-4,7,13H,2,5-6H2,1H3,(H2,12,14,15)
InChIKeyJLAXVRPZRFSPDQ-UHFFFAOYSA-N
XLogP-0.21
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide?
The IUPAC name of 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide (CID 61223894) is 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide?
The canonical SMILES for 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide is COCCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide?
The InChIKey is JLAXVRPZRFSPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O5S2/c1-18-6-2-5-13-20(16,17)10-4-3-8(7-9(10)11)19(12,14)15/h3-4,7,13H,2,5-6H2,1H3,(H2,12,14,15).
What are the key properties of 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide?
2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide has a molecular weight of 326.37 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-(3-methoxypropyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 61223894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).