methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate

C26H30N2O4S — CID 44592764

IUPACmethyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H30N2O4S/c1-4-6-10-19(9-5-2)24(21-14-16-22(17-15-21)26(29)32-3)28-33(30,31)23-13-7-11-20-12-8-18-27-25(20)23/h7-8,10-18,24,28H,4-6,9H2,1-3H3/b19-10+/t24-/m1/s1
InChIKeyRQLDSLDAEIFKJV-PEHFAQBGSA-N
MW466.60 g/mol
LogP5.57
Rot. Bonds10

About methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate

methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate (PubChem CID 44592764) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate
PubChem CID44592764
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Namemethyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H30N2O4S/c1-4-6-10-19(9-5-2)24(21-14-16-22(17-15-21)26(29)32-3)28-33(30,31)23-13-7-11-20-12-8-18-27-25(20)23/h7-8,10-18,24,28H,4-6,9H2,1-3H3/b19-10+/t24-/m1/s1
InChIKeyRQLDSLDAEIFKJV-PEHFAQBGSA-N
XLogP5.57
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate (CID 44592764) is methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate?
The InChIKey is RQLDSLDAEIFKJV-PEHFAQBGSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-6-10-19(9-5-2)24(21-14-16-22(17-15-21)26(29)32-3)28-33(30,31)23-13-7-11-20-12-8-18-27-25(20)23/h7-8,10-18,24,28H,4-6,9H2,1-3H3/b19-10+/t24-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate?
methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate has a molecular weight of 466.60 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,1R)-2-propyl-1-(quinolin-8-ylsulfonylamino)hex-2-enyl]benzoate is sourced from PubChem (CID 44592764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).