3-amino-4-(N-methylanilino)benzenesulfonamide;propane

C16H23N3O2S — CID 144610169

IUPAC3-amino-4-(N-methylanilino)benzenesulfonamide;propane
SMILESCCC.CN(c1ccccc1)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C13H15N3O2S.C3H8/c1-16(10-5-3-2-4-6-10)13-8-7-11(9-12(13)14)19(15,17)18;1-3-2/h2-9H,14H2,1H3,(H2,15,17,18);3H2,1-2H3
InChIKeyGSGBIWVKGLEMTK-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.10
Rot. Bonds3

About 3-amino-4-(N-methylanilino)benzenesulfonamide;propane

3-amino-4-(N-methylanilino)benzenesulfonamide;propane (PubChem CID 144610169) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-amino-4-(N-methylanilino)benzenesulfonamide;propane.

Molecular Properties

Compound Name3-amino-4-(N-methylanilino)benzenesulfonamide;propane
PubChem CID144610169
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-amino-4-(N-methylanilino)benzenesulfonamide;propane
SMILESCCC.CN(c1ccccc1)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C13H15N3O2S.C3H8/c1-16(10-5-3-2-4-6-10)13-8-7-11(9-12(13)14)19(15,17)18;1-3-2/h2-9H,14H2,1H3,(H2,15,17,18);3H2,1-2H3
InChIKeyGSGBIWVKGLEMTK-UHFFFAOYSA-N
XLogP3.10
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-(N-methylanilino)benzenesulfonamide;propane?
The IUPAC name of 3-amino-4-(N-methylanilino)benzenesulfonamide;propane (CID 144610169) is 3-amino-4-(N-methylanilino)benzenesulfonamide;propane.
What is the SMILES notation for 3-amino-4-(N-methylanilino)benzenesulfonamide;propane?
The canonical SMILES for 3-amino-4-(N-methylanilino)benzenesulfonamide;propane is CCC.CN(c1ccccc1)c1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-(N-methylanilino)benzenesulfonamide;propane?
The InChIKey is GSGBIWVKGLEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S.C3H8/c1-16(10-5-3-2-4-6-10)13-8-7-11(9-12(13)14)19(15,17)18;1-3-2/h2-9H,14H2,1H3,(H2,15,17,18);3H2,1-2H3.
What are the key properties of 3-amino-4-(N-methylanilino)benzenesulfonamide;propane?
3-amino-4-(N-methylanilino)benzenesulfonamide;propane has a molecular weight of 321.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(N-methylanilino)benzenesulfonamide;propane is sourced from PubChem (CID 144610169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).