[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate

C17H21FN4O5S — CID 55998949

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cnn(C)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H21FN4O5S/c1-12(17(24)21(2)10-13-5-4-6-14(18)7-13)27-16(23)9-20-28(25,26)15-8-19-22(3)11-15/h4-8,11-12,20H,9-10H2,1-3H3
InChIKeyRGFNZRKSTMDANL-UHFFFAOYSA-N
MW412.44 g/mol
LogP0.43
Rot. Bonds8

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate (PubChem CID 55998949) has the molecular formula C17H21FN4O5S and a molecular weight of 412.44 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
PubChem CID55998949
Molecular FormulaC17H21FN4O5S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cnn(C)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H21FN4O5S/c1-12(17(24)21(2)10-13-5-4-6-14(18)7-13)27-16(23)9-20-28(25,26)15-8-19-22(3)11-15/h4-8,11-12,20H,9-10H2,1-3H3
InChIKeyRGFNZRKSTMDANL-UHFFFAOYSA-N
XLogP0.43
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55373201
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234512
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312176
2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115289693
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8569202
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 43028197
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylpyrazole-4-carboxylate
CID 99799842
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961629
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 55373690
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate (CID 55998949) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)c1cnn(C)c1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
The InChIKey is RGFNZRKSTMDANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O5S/c1-12(17(24)21(2)10-13-5-4-6-14(18)7-13)27-16(23)9-20-28(25,26)15-8-19-22(3)11-15/h4-8,11-12,20H,9-10H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate has a molecular weight of 412.44 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate is sourced from PubChem (CID 55998949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).