3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide

C13H20FN3O3S — CID 106095532

IUPAC3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C13H20FN3O3S/c1-7-5-9(14)11(16)8(2)12(7)21(19,20)17-13(3,4)6-10(15)18/h5,17H,6,16H2,1-4H3,(H2,15,18)
InChIKeyALDFMKDUDDHGFI-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.96
Rot. Bonds5

About 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide

3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106095532) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106095532
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C13H20FN3O3S/c1-7-5-9(14)11(16)8(2)12(7)21(19,20)17-13(3,4)6-10(15)18/h5,17H,6,16H2,1-4H3,(H2,15,18)
InChIKeyALDFMKDUDDHGFI-UHFFFAOYSA-N
XLogP0.96
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.96
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-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511
ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate
CID 107325674
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
CID 106139845
3-[(5-amino-2-bromo-4-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106095528
2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 113431409
3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095460
3-[(2-amino-4,6-dibromophenyl)sulfonylamino]-3-methylbutanamide
CID 106095490
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
3-[(5-amino-2-ethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095517
4-amino-2,6-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 54889018
3-amino-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107325687

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide (CID 106095532) is 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)NC(C)(C)CC(N)=O.
What is the InChIKey of 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is ALDFMKDUDDHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-7-5-9(14)11(16)8(2)12(7)21(19,20)17-13(3,4)6-10(15)18/h5,17H,6,16H2,1-4H3,(H2,15,18).
What are the key properties of 3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide?
3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 317.39 g/mol, XLogP of 0.96, 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-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106095532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).