(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate

C17H16BrNO5S — CID 18204690

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccc(Br)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H16BrNO5S/c1-12(17(21)13-6-3-2-4-7-13)24-16(20)11-19-25(22,23)15-9-5-8-14(18)10-15/h2-10,12,19H,11H2,1H3
InChIKeyUNBHXNPOWGGPOS-UHFFFAOYSA-N
MW426.29 g/mol
LogP2.54
Rot. Bonds7

About (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate

(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate (PubChem CID 18204690) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
PubChem CID18204690
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccc(Br)c1)C(=O)c1ccccc1
InChIInChI=1S/C17H16BrNO5S/c1-12(17(21)13-6-3-2-4-7-13)24-16(20)11-19-25(22,23)15-9-5-8-14(18)10-15/h2-10,12,19H,11H2,1H3
InChIKeyUNBHXNPOWGGPOS-UHFFFAOYSA-N
XLogP2.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 8851677
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419646
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419695
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961629
3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119220969
3-[(3-bromophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 55346369
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961636
(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
CID 121218288
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
pyridin-2-ylmethyl 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55527991

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate (CID 18204690) is (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)c1cccc(Br)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate?
The InChIKey is UNBHXNPOWGGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-12(17(21)13-6-3-2-4-7-13)24-16(20)11-19-25(22,23)15-9-5-8-14(18)10-15/h2-10,12,19H,11H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate?
(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate has a molecular weight of 426.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 18204690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).