[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate

C16H16BrN3O6S2 — CID 55419695

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccc(Br)c1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H16BrN3O6S2/c1-9(15(23)20-16-12(14(18)22)5-6-27-16)26-13(21)8-19-28(24,25)11-4-2-3-10(17)7-11/h2-7,9,19H,8H2,1H3,(H2,18,22)(H,20,23)
InChIKeyFULJGUIWNXWULM-UHFFFAOYSA-N
MW490.36 g/mol
LogP1.46
Rot. Bonds8

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate (PubChem CID 55419695) has the molecular formula C16H16BrN3O6S2 and a molecular weight of 490.36 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
PubChem CID55419695
Molecular FormulaC16H16BrN3O6S2
Molecular Weight490.36 g/mol
Exact Mass488.97
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccc(Br)c1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H16BrN3O6S2/c1-9(15(23)20-16-12(14(18)22)5-6-27-16)26-13(21)8-19-28(24,25)11-4-2-3-10(17)7-11/h2-7,9,19H,8H2,1H3,(H2,18,22)(H,20,23)
InChIKeyFULJGUIWNXWULM-UHFFFAOYSA-N
XLogP1.46
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 46620652
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424240
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 55416907
[(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
(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
CID 18204690
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419469
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977664
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 41090633
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 43015171

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate (CID 55419695) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)c1cccc(Br)c1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The InChIKey is FULJGUIWNXWULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O6S2/c1-9(15(23)20-16-12(14(18)22)5-6-27-16)26-13(21)8-19-28(24,25)11-4-2-3-10(17)7-11/h2-7,9,19H,8H2,1H3,(H2,18,22)(H,20,23).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate has a molecular weight of 490.36 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 55419695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).