2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide

C12H18FN3O3S — CID 115421255

IUPAC2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
SMILESCc1cc(S(=O)(=O)NCC(=O)NC(C)C)cc(N)c1F
InChIInChI=1S/C12H18FN3O3S/c1-7(2)16-11(17)6-15-20(18,19)9-4-8(3)12(13)10(14)5-9/h4-5,7,15H,6,14H2,1-3H3,(H,16,17)
InChIKeyUCRNYHNOWNXXMD-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.52
Rot. Bonds5

About 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide

2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide (PubChem CID 115421255) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
PubChem CID115421255
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
SMILESCc1cc(S(=O)(=O)NCC(=O)NC(C)C)cc(N)c1F
InChIInChI=1S/C12H18FN3O3S/c1-7(2)16-11(17)6-15-20(18,19)9-4-8(3)12(13)10(14)5-9/h4-5,7,15H,6,14H2,1-3H3,(H,16,17)
InChIKeyUCRNYHNOWNXXMD-UHFFFAOYSA-N
XLogP0.52
TPSA101.29 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 ≤ 50.52
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-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43567655
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 115421509
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189603
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide (CID 115421255) is 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide is Cc1cc(S(=O)(=O)NCC(=O)NC(C)C)cc(N)c1F.
What is the InChIKey of 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide?
The InChIKey is UCRNYHNOWNXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-7(2)16-11(17)6-15-20(18,19)9-4-8(3)12(13)10(14)5-9/h4-5,7,15H,6,14H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide?
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide has a molecular weight of 303.36 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 115421255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).