[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

C17H15ClN4O5S — CID 24980615

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H15ClN4O5S/c1-11(17(24)22-15-7-4-13(18)9-20-15)27-16(23)10-21-28(25,26)14-5-2-12(8-19)3-6-14/h2-7,9,11,21H,10H2,1H3,(H,20,22,24)
InChIKeySCIZJJSJMZAOCW-UHFFFAOYSA-N
MW422.85 g/mol
LogP1.46
Rot. Bonds7

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate (PubChem CID 24980615) has the molecular formula C17H15ClN4O5S and a molecular weight of 422.85 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
PubChem CID24980615
Molecular FormulaC17H15ClN4O5S
Molecular Weight422.85 g/mol
Exact Mass422.05
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H15ClN4O5S/c1-11(17(24)22-15-7-4-13(18)9-20-15)27-16(23)10-21-28(25,26)14-5-2-12(8-19)3-6-14/h2-7,9,11,21H,10H2,1H3,(H,20,22,24)
InChIKeySCIZJJSJMZAOCW-UHFFFAOYSA-N
XLogP1.46
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate (CID 24980615) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The InChIKey is SCIZJJSJMZAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5S/c1-11(17(24)22-15-7-4-13(18)9-20-15)27-16(23)10-21-28(25,26)14-5-2-12(8-19)3-6-14/h2-7,9,11,21H,10H2,1H3,(H,20,22,24).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate has a molecular weight of 422.85 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24980615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).