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

C21H27NO4S2 — CID 44592830

IUPACmethyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H27NO4S2/c1-4-6-9-16(8-5-2)20(22-28(24,25)19-10-7-15-27-19)17-11-13-18(14-12-17)21(23)26-3/h7,9-15,20,22H,4-6,8H2,1-3H3/b16-9+/t20-/m1/s1
InChIKeyYHWFKGRHVXBCSC-RIMDVYMRSA-N
MW421.58 g/mol
LogP5.08
Rot. Bonds10

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

methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate (PubChem CID 44592830) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate
PubChem CID44592830
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Namemethyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H27NO4S2/c1-4-6-9-16(8-5-2)20(22-28(24,25)19-10-7-15-27-19)17-11-13-18(14-12-17)21(23)26-3/h7,9-15,20,22H,4-6,8H2,1-3H3/b16-9+/t20-/m1/s1
InChIKeyYHWFKGRHVXBCSC-RIMDVYMRSA-N
XLogP5.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.08
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-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate (CID 44592830) is methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate?
The InChIKey is YHWFKGRHVXBCSC-RIMDVYMRSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-4-6-9-16(8-5-2)20(22-28(24,25)19-10-7-15-27-19)17-11-13-18(14-12-17)21(23)26-3/h7,9-15,20,22H,4-6,8H2,1-3H3/b16-9+/t20-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate?
methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate has a molecular weight of 421.58 g/mol, XLogP of 5.08, 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-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate is sourced from PubChem (CID 44592830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).