3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide

C12H19N3O3S — CID 106095627

IUPAC3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O3S/c1-12(2,7-10(13)16)15-8-5-4-6-9(11(8)14)19(3,17)18/h4-6,15H,7,14H2,1-3H3,(H2,13,16)
InChIKeyHYRSQEGIMAMOJE-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.74
Rot. Bonds5

About 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide

3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide (PubChem CID 106095627) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
PubChem CID106095627
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O3S/c1-12(2,7-10(13)16)15-8-5-4-6-9(11(8)14)19(3,17)18/h4-6,15H,7,14H2,1-3H3,(H2,13,16)
InChIKeyHYRSQEGIMAMOJE-UHFFFAOYSA-N
XLogP0.74
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-3-(dimethylsulfamoyl)anilino]-3-methylbutanamide
CID 106095636
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582
3-methyl-3-[2-(methylsulfamoyl)anilino]butanamide
CID 106097032
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
2-(2-amino-3-sulfamoylanilino)-2-methylpropanamide
CID 112674844
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
CID 106096811
3-methyl-3-[[2-(methylamino)phenyl]sulfonylamino]butanamide
CID 106098324
3-(3-bromo-2-cyanoanilino)-3-methylbutanamide
CID 114142914
3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096722
2-methyl-2-(2-methylsulfonylanilino)propanamide
CID 61220583
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide?
The IUPAC name of 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide (CID 106095627) is 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide?
The canonical SMILES for 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide?
The InChIKey is HYRSQEGIMAMOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,7-10(13)16)15-8-5-4-6-9(11(8)14)19(3,17)18/h4-6,15H,7,14H2,1-3H3,(H2,13,16).
What are the key properties of 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide?
3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide has a molecular weight of 285.37 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide is sourced from PubChem (CID 106095627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).