3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide

C11H15FN2O4S2 — CID 81039346

IUPAC3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCS2(=O)=O)ccc1F
InChIInChI=1S/C11H15FN2O4S2/c12-10-4-3-8(6-11(10)13)20(17,18)14-7-9-2-1-5-19(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyPLTFGSASYCOROC-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.26
Rot. Bonds4

About 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide

3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 81039346) has the molecular formula C11H15FN2O4S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID81039346
Molecular FormulaC11H15FN2O4S2
Molecular Weight322.38 g/mol
Exact Mass322.05
IUPAC Name3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCS2(=O)=O)ccc1F
InChIInChI=1S/C11H15FN2O4S2/c12-10-4-3-8(6-11(10)13)20(17,18)14-7-9-2-1-5-19(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyPLTFGSASYCOROC-UHFFFAOYSA-N
XLogP0.26
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81041486
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydrazinylpyridine-4-sulfonamide
CID 81040484
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81038747
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
N-[(1,1-dioxothiolan-2-yl)methyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 81040838
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
N-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)pyridine-3-sulfonamide
CID 81040530
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171663
3-amino-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65103398
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 81039346) is 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCCS2(=O)=O)ccc1F.
What is the InChIKey of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is PLTFGSASYCOROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S2/c12-10-4-3-8(6-11(10)13)20(17,18)14-7-9-2-1-5-19(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2.
What are the key properties of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide?
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 81039346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).