3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide

C12H18FN3O3S — CID 106095511

IUPAC3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)CC(N)=O)cc(N)c1F
InChIInChI=1S/C12H18FN3O3S/c1-7-4-8(5-9(14)11(7)13)20(18,19)16-12(2,3)6-10(15)17/h4-5,16H,6,14H2,1-3H3,(H2,15,17)
InChIKeyDSMGCFIKEZGLAQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.65
Rot. Bonds5

About 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide

3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106095511) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106095511
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)CC(N)=O)cc(N)c1F
InChIInChI=1S/C12H18FN3O3S/c1-7-4-8(5-9(14)11(7)13)20(18,19)16-12(2,3)6-10(15)17/h4-5,16H,6,14H2,1-3H3,(H2,15,17)
InChIKeyDSMGCFIKEZGLAQ-UHFFFAOYSA-N
XLogP0.65
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.65
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

3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095532
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095460
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
3-[(5-amino-2-bromo-4-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106095528
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115421255
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421509
3-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 113431409
3-[(6-amino-5-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanamide
CID 106098350
4-[(4-amino-2-methyl-4-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106095780
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101040

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide (CID 106095511) is 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide is Cc1cc(S(=O)(=O)NC(C)(C)CC(N)=O)cc(N)c1F.
What is the InChIKey of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is DSMGCFIKEZGLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-7-4-8(5-9(14)11(7)13)20(18,19)16-12(2,3)6-10(15)17/h4-5,16H,6,14H2,1-3H3,(H2,15,17).
What are the key properties of 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide?
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 303.36 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106095511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).