ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate

C31H32N4O4S — CID 140704212

IUPACethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
SMILESC=CCc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C31H32N4O4S/c1-3-9-23-10-7-11-26(20-23)25-17-15-24(16-18-25)21-31(32,40(37,38)29-14-5-6-19-33-29)27-12-8-13-28(35-27)34-22-30(36)39-4-2/h3,5-8,10-20H,1,4,9,21-22,32H2,2H3,(H,34,35)
InChIKeyKZPIAJSKPJBMBT-UHFFFAOYSA-N
MW556.69 g/mol
LogP4.68
Rot. Bonds12

About ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate

ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate (PubChem CID 140704212) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
PubChem CID140704212
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Nameethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate
SMILESC=CCc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C31H32N4O4S/c1-3-9-23-10-7-11-26(20-23)25-17-15-24(16-18-25)21-31(32,40(37,38)29-14-5-6-19-33-29)27-12-8-13-28(35-27)34-22-30(36)39-4-2/h3,5-8,10-20H,1,4,9,21-22,32H2,2H3,(H,34,35)
InChIKeyKZPIAJSKPJBMBT-UHFFFAOYSA-N
XLogP4.68
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate (CID 140704212) is ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate is C=CCc1cccc(-c2ccc(CC(N)(c3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
The InChIKey is KZPIAJSKPJBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-3-9-23-10-7-11-26(20-23)25-17-15-24(16-18-25)21-31(32,40(37,38)29-14-5-6-19-33-29)27-12-8-13-28(35-27)34-22-30(36)39-4-2/h3,5-8,10-20H,1,4,9,21-22,32H2,2H3,(H,34,35).
What are the key properties of ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate?
ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate has a molecular weight of 556.69 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[1-amino-2-[4-(3-prop-2-enylphenyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 140704212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).