3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide

C13H21N3O3S — CID 106914050

IUPAC3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1cccc(N)c1C
InChIInChI=1S/C13H21N3O3S/c1-9(13(17)15-3)8-16(4)20(18,19)12-7-5-6-11(14)10(12)2/h5-7,9H,8,14H2,1-4H3,(H,15,17)
InChIKeyKZABDMBKPOEKDK-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.58
Rot. Bonds5

About 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide

3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106914050) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106914050
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1cccc(N)c1C
InChIInChI=1S/C13H21N3O3S/c1-9(13(17)15-3)8-16(4)20(18,19)12-7-5-6-11(14)10(12)2/h5-7,9H,8,14H2,1-4H3,(H,15,17)
InChIKeyKZABDMBKPOEKDK-UHFFFAOYSA-N
XLogP0.58
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 103723773
3-amino-N,2-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295489
3-[(6-amino-2,3-dimethylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914039
3-amino-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61114369
2-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 55134560
3-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914100
3-(2-amino-N-methylanilino)-N,2-dimethylpropanamide
CID 106914261
3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914097
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
3-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106917610
3-amino-N-ethyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43265428
3-amino-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526071

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide (CID 106914050) is 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)S(=O)(=O)c1cccc(N)c1C.
What is the InChIKey of 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is KZABDMBKPOEKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(13(17)15-3)8-16(4)20(18,19)12-7-5-6-11(14)10(12)2/h5-7,9H,8,14H2,1-4H3,(H,15,17).
What are the key properties of 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 299.40 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106914050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).