2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide

C13H21N3O3S — CID 106343844

IUPAC2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(C(N)=O)C(C)C)c1
InChIInChI=1S/C13H21N3O3S/c1-7(2)12(13(15)17)16-20(18,19)11-6-8(3)5-10(14)9(11)4/h5-7,12,16H,14H2,1-4H3,(H2,15,17)
InChIKeyHHJRFESFRHXALV-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.67
Rot. Bonds5

About 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide

2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106343844) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106343844
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(C(N)=O)C(C)C)c1
InChIInChI=1S/C13H21N3O3S/c1-7(2)12(13(15)17)16-20(18,19)11-6-8(3)5-10(14)9(11)4/h5-7,12,16H,14H2,1-4H3,(H2,15,17)
InChIKeyHHJRFESFRHXALV-UHFFFAOYSA-N
XLogP0.67
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343847
2-[(2-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343791
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 79889407
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 79885689
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811
3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
CID 107213362
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741
2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
CID 106347100
(2S)-2-[(2-chloro-5-methylsulfonylthiophen-3-yl)sulfonylamino]-3-methylbutanamide
CID 97255208
3-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 106181480
2-[(2-amino-3-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343813
2-[[5-bromo-2-(methylamino)-3-pyridinyl]sulfonylamino]-3-methylbutanamide
CID 106347101

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide (CID 106343844) is 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide is Cc1cc(N)c(C)c(S(=O)(=O)NC(C(N)=O)C(C)C)c1.
What is the InChIKey of 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is HHJRFESFRHXALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-7(2)12(13(15)17)16-20(18,19)11-6-8(3)5-10(14)9(11)4/h5-7,12,16H,14H2,1-4H3,(H2,15,17).
What are the key properties of 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 299.40 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106343844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).