methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate

C20H28FNO4S — CID 67797270

IUPACmethyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=CCC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H28FNO4S/c1-26-20(23)10-5-3-2-4-7-17-8-6-9-19(17)22-27(24,25)15-16-11-13-18(21)14-12-16/h8,11-14,19,22H,2-7,9-10,15H2,1H3/t19-/m0/s1
InChIKeyMNPNPZFZUNRSRV-IBGZPJMESA-N
MW397.51 g/mol
LogP3.85
Rot. Bonds11

About methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate

methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate (PubChem CID 67797270) has the molecular formula C20H28FNO4S and a molecular weight of 397.51 g/mol. Its IUPAC name is methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate
PubChem CID67797270
Molecular FormulaC20H28FNO4S
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Namemethyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=CCC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H28FNO4S/c1-26-20(23)10-5-3-2-4-7-17-8-6-9-19(17)22-27(24,25)15-16-11-13-18(21)14-12-16/h8,11-14,19,22H,2-7,9-10,15H2,1H3/t19-/m0/s1
InChIKeyMNPNPZFZUNRSRV-IBGZPJMESA-N
XLogP3.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate (CID 67797270) is methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=CCC[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate?
The InChIKey is MNPNPZFZUNRSRV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28FNO4S/c1-26-20(23)10-5-3-2-4-7-17-8-6-9-19(17)22-27(24,25)15-16-11-13-18(21)14-12-16/h8,11-14,19,22H,2-7,9-10,15H2,1H3/t19-/m0/s1.
What are the key properties of methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate?
methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate has a molecular weight of 397.51 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 67797270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).