1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14Cl2FN3O6S — CID 18760846

IUPAC1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)Nc1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C13H14Cl2FN3O6S/c14-5-26(24,25)18-9-3-10(8(16)2-7(9)15)17-13(23)19-4-6(20)1-11(19)12(21)22/h2-3,6,11,18,20H,1,4-5H2,(H,17,23)(H,21,22)
InChIKeyFNWHZLHQLSUBLZ-UHFFFAOYSA-N
MW430.24 g/mol
LogP1.47
Rot. Bonds5

About 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 18760846) has the molecular formula C13H14Cl2FN3O6S and a molecular weight of 430.24 g/mol. Its IUPAC name is 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID18760846
Molecular FormulaC13H14Cl2FN3O6S
Molecular Weight430.24 g/mol
Exact Mass429.00
IUPAC Name1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)Nc1cc(NS(=O)(=O)CCl)c(Cl)cc1F
InChIInChI=1S/C13H14Cl2FN3O6S/c14-5-26(24,25)18-9-3-10(8(16)2-7(9)15)17-13(23)19-4-6(20)1-11(19)12(21)22/h2-3,6,11,18,20H,1,4-5H2,(H,17,23)(H,21,22)
InChIKeyFNWHZLHQLSUBLZ-UHFFFAOYSA-N
XLogP1.47
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 18760846) is 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)Nc1cc(NS(=O)(=O)CCl)c(Cl)cc1F.
What is the InChIKey of 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FNWHZLHQLSUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3O6S/c14-5-26(24,25)18-9-3-10(8(16)2-7(9)15)17-13(23)19-4-6(20)1-11(19)12(21)22/h2-3,6,11,18,20H,1,4-5H2,(H,17,23)(H,21,22).
What are the key properties of 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 430.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-5-(chloromethylsulfonylamino)-2-fluorophenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18760846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).