methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate

C14H19ClFNO4S — CID 39629886

IUPACmethyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate
SMILESCOC(=O)CCCCCCNS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H19ClFNO4S/c1-21-13(18)9-4-2-3-5-10-17-22(19,20)12-8-6-7-11(15)14(12)16/h6-8,17H,2-5,9-10H2,1H3
InChIKeyLIDHGGCOCXMAAU-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.88
Rot. Bonds9

About methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate

methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate (PubChem CID 39629886) has the molecular formula C14H19ClFNO4S and a molecular weight of 351.83 g/mol. Its IUPAC name is methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate
PubChem CID39629886
Molecular FormulaC14H19ClFNO4S
Molecular Weight351.83 g/mol
Exact Mass351.07
IUPAC Namemethyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate
SMILESCOC(=O)CCCCCCNS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H19ClFNO4S/c1-21-13(18)9-4-2-3-5-10-17-22(19,20)12-8-6-7-11(15)14(12)16/h6-8,17H,2-5,9-10H2,1H3
InChIKeyLIDHGGCOCXMAAU-UHFFFAOYSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate?
The IUPAC name of methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate (CID 39629886) is methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate.
What is the SMILES notation for methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate?
The canonical SMILES for methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate is COC(=O)CCCCCCNS(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate?
The InChIKey is LIDHGGCOCXMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO4S/c1-21-13(18)9-4-2-3-5-10-17-22(19,20)12-8-6-7-11(15)14(12)16/h6-8,17H,2-5,9-10H2,1H3.
What are the key properties of methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate?
methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate has a molecular weight of 351.83 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3-chloro-2-fluorophenyl)sulfonylamino]heptanoate is sourced from PubChem (CID 39629886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).