3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide

C12H18FN3O3S — CID 106913988

IUPAC3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(N)c(F)cc1C
InChIInChI=1S/C12H18FN3O3S/c1-8-6-9(13)10(14)7-11(8)20(18,19)16(3)5-4-12(17)15-2/h6-7H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyLHHHXYPDCLIOQI-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.47
Rot. Bonds5

About 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide

3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide (PubChem CID 106913988) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
PubChem CID106913988
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)S(=O)(=O)c1cc(N)c(F)cc1C
InChIInChI=1S/C12H18FN3O3S/c1-8-6-9(13)10(14)7-11(8)20(18,19)16(3)5-4-12(17)15-2/h6-7H,4-5,14H2,1-3H3,(H,15,17)
InChIKeyLHHHXYPDCLIOQI-UHFFFAOYSA-N
XLogP0.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913987
5-amino-4-fluoro-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197641
3-[(5-bromo-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 113230949
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629
3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106914002
3-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106914013
5-amino-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 55226750
5-amino-2-fluoro-N,4-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79850611
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
3-[(3-amino-1-ethylpyrazol-4-yl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913973
5-amino-2,4-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656575
3-[[4-(2-aminoethyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106915105

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide (CID 106913988) is 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)S(=O)(=O)c1cc(N)c(F)cc1C.
What is the InChIKey of 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
The InChIKey is LHHHXYPDCLIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-8-6-9(13)10(14)7-11(8)20(18,19)16(3)5-4-12(17)15-2/h6-7H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide?
3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide has a molecular weight of 303.36 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-fluoro-2-methylphenyl)sulfonyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106913988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).