3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide

C11H13FN2O6S — CID 106100368

IUPAC3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(O)CCOC2)cc1F
InChIInChI=1S/C11H13FN2O6S/c12-9-5-8(1-2-10(9)14(16)17)21(18,19)13-6-11(15)3-4-20-7-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeyHHWKPYQIEUJYRJ-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.16
Rot. Bonds5

About 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide

3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 106100368) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID106100368
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2(O)CCOC2)cc1F
InChIInChI=1S/C11H13FN2O6S/c12-9-5-8(1-2-10(9)14(16)17)21(18,19)13-6-11(15)3-4-20-7-11/h1-2,5,13,15H,3-4,6-7H2
InChIKeyHHWKPYQIEUJYRJ-UHFFFAOYSA-N
XLogP0.16
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103848081
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 81133465
2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848108
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 103848152
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
CID 81130281

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide (CID 106100368) is 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC2(O)CCOC2)cc1F.
What is the InChIKey of 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is HHWKPYQIEUJYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c12-9-5-8(1-2-10(9)14(16)17)21(18,19)13-6-11(15)3-4-20-7-11/h1-2,5,13,15H,3-4,6-7H2.
What are the key properties of 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide?
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 320.30 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 106100368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).