3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide

C13H19FN2O4S — CID 116792216

IUPAC3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)CCOC1
InChIInChI=1S/C13H19FN2O4S/c1-9-11(14)5-10(6-12(9)15)21(17,18)16-7-13(19-2)3-4-20-8-13/h5-6,16H,3-4,7-8,15H2,1-2H3
InChIKeyHHTNUSKJQYUAPK-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide

3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 116792216) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID116792216
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)CCOC1
InChIInChI=1S/C13H19FN2O4S/c1-9-11(14)5-10(6-12(9)15)21(17,18)16-7-13(19-2)3-4-20-8-13/h5-6,16H,3-4,7-8,15H2,1-2H3
InChIKeyHHTNUSKJQYUAPK-UHFFFAOYSA-N
XLogP0.80
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.80
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
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104758612
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
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 116791950
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
N-[(3-methoxyoxolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106080448
N-[(3-methoxyoxolan-3-yl)methyl]-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080492
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104762812
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide (CID 116792216) is 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide is COC1(CNS(=O)(=O)c2cc(N)c(C)c(F)c2)CCOC1.
What is the InChIKey of 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is HHTNUSKJQYUAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-9-11(14)5-10(6-12(9)15)21(17,18)16-7-13(19-2)3-4-20-8-13/h5-6,16H,3-4,7-8,15H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 116792216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).