ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate

C21H27N3O6S — CID 85276531

IUPACethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate
SMILESC=CCCCCC(=O)N(CCS(=O)(=O)c1ccc(C)cc1)C(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C21H27N3O6S/c1-4-6-7-8-9-18(25)24(20(26)19(23-22)21(27)30-5-2)14-15-31(28,29)17-12-10-16(3)11-13-17/h4,10-13H,1,5-9,14-15H2,2-3H3
InChIKeyNJOZNYHXJNLJTC-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.10
Rot. Bonds12

About ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate

ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate (PubChem CID 85276531) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate
PubChem CID85276531
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nameethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate
SMILESC=CCCCCC(=O)N(CCS(=O)(=O)c1ccc(C)cc1)C(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C21H27N3O6S/c1-4-6-7-8-9-18(25)24(20(26)19(23-22)21(27)30-5-2)14-15-31(28,29)17-12-10-16(3)11-13-17/h4,10-13H,1,5-9,14-15H2,2-3H3
InChIKeyNJOZNYHXJNLJTC-UHFFFAOYSA-N
XLogP2.10
TPSA134.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate (CID 85276531) is ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate is C=CCCCCC(=O)N(CCS(=O)(=O)c1ccc(C)cc1)C(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate?
The InChIKey is NJOZNYHXJNLJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-4-6-7-8-9-18(25)24(20(26)19(23-22)21(27)30-5-2)14-15-31(28,29)17-12-10-16(3)11-13-17/h4,10-13H,1,5-9,14-15H2,2-3H3.
What are the key properties of ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate?
ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate has a molecular weight of 449.53 g/mol, XLogP of 2.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-[hept-6-enoyl-[2-(4-methylphenyl)sulfonylethyl]amino]-3-oxopropanoate is sourced from PubChem (CID 85276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).