3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide

C13H20N2O4S — CID 104758612

IUPAC3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cccc(N)c2C)CCOC1
InChIInChI=1S/C13H20N2O4S/c1-10-11(14)4-3-5-12(10)20(16,17)15-8-13(18-2)6-7-19-9-13/h3-5,15H,6-9,14H2,1-2H3
InChIKeyVBUKGLKRHQCOQL-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.66
Rot. Bonds5

About 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide

3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 104758612) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID104758612
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cccc(N)c2C)CCOC1
InChIInChI=1S/C13H20N2O4S/c1-10-11(14)4-3-5-12(10)20(16,17)15-8-13(18-2)6-7-19-9-13/h3-5,15H,6-9,14H2,1-2H3
InChIKeyVBUKGLKRHQCOQL-UHFFFAOYSA-N
XLogP0.66
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.66
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
2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104705980
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
6-amino-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104758582
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104762812
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 113443450
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
1-[4-(aminomethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanesulfonamide
CID 104759966
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide (CID 104758612) is 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide is COC1(CNS(=O)(=O)c2cccc(N)c2C)CCOC1.
What is the InChIKey of 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is VBUKGLKRHQCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-11(14)4-3-5-12(10)20(16,17)15-8-13(18-2)6-7-19-9-13/h3-5,15H,6-9,14H2,1-2H3.
What are the key properties of 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 104758612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).