4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide

C12H17FN2O4S — CID 104758566

IUPAC4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(N)cc2F)CCOC1
InChIInChI=1S/C12H17FN2O4S/c1-18-12(4-5-19-8-12)7-15-20(16,17)11-3-2-9(14)6-10(11)13/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyFPGDHTYHHFTPIT-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.49
Rot. Bonds5

About 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide

4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 104758566) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
PubChem CID104758566
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(N)cc2F)CCOC1
InChIInChI=1S/C12H17FN2O4S/c1-18-12(4-5-19-8-12)7-15-20(16,17)11-3-2-9(14)6-10(11)13/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyFPGDHTYHHFTPIT-UHFFFAOYSA-N
XLogP0.49
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.49
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

5-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 104758588
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104758612
4-amino-2-fluoro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 167840472
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
3-cyano-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104706009
6-amino-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104758582
2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104705980
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 113443450
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115357869
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104762812

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide (CID 104758566) is 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2ccc(N)cc2F)CCOC1.
What is the InChIKey of 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is FPGDHTYHHFTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-18-12(4-5-19-8-12)7-15-20(16,17)11-3-2-9(14)6-10(11)13/h2-3,6,15H,4-5,7-8,14H2,1H3.
What are the key properties of 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide?
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 304.34 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 104758566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).