3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile

C13H17N3O3S — CID 64899141

IUPAC3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O3S/c1-13(2)9-19-6-5-16(13)20(17,18)12-4-3-10(8-14)7-11(12)15/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyADRSKGFAXXTLIH-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.94
Rot. Bonds2

About 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile

3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 64899141) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
PubChem CID64899141
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O3S/c1-13(2)9-19-6-5-16(13)20(17,18)12-4-3-10(8-14)7-11(12)15/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyADRSKGFAXXTLIH-UHFFFAOYSA-N
XLogP0.94
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile (CID 64899141) is 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile is CC1(C)COCCN1S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is ADRSKGFAXXTLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2)9-19-6-5-16(13)20(17,18)12-4-3-10(8-14)7-11(12)15/h3-4,7H,5-6,9,15H2,1-2H3.
What are the key properties of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 64899141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).