3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide

C12H18N2O4S — CID 61268267

IUPAC3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC2CCOCC2)c(N)c1
InChIInChI=1S/C12H18N2O4S/c1-14-19(15,16)10-2-3-12(11(13)8-10)18-9-4-6-17-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3
InChIKeyNPBGCGRLMKGAGH-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.73
Rot. Bonds4

About 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide

3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide (PubChem CID 61268267) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide
PubChem CID61268267
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC2CCOCC2)c(N)c1
InChIInChI=1S/C12H18N2O4S/c1-14-19(15,16)10-2-3-12(11(13)8-10)18-9-4-6-17-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3
InChIKeyNPBGCGRLMKGAGH-UHFFFAOYSA-N
XLogP0.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide (CID 61268267) is 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OC2CCOCC2)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide?
The InChIKey is NPBGCGRLMKGAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14-19(15,16)10-2-3-12(11(13)8-10)18-9-4-6-17-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3.
What are the key properties of 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide?
3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide is sourced from PubChem (CID 61268267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).