(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C18H16ClF3N2O4S — CID 141413793

IUPAC(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESNc1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O4S/c19-14-9-11(23)8-13(18(20,21)22)16(14)10-3-5-12(6-4-10)29(27,28)24-7-1-2-15(24)17(25)26/h3-6,8-9,15H,1-2,7,23H2,(H,25,26)/t15-/m0/s1
InChIKeySHQPLFSZIYYWIL-HNNXBMFYSA-N
MW448.85 g/mol
LogP3.85
Rot. Bonds4

About (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 141413793) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID141413793
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Name(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESNc1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O4S/c19-14-9-11(23)8-13(18(20,21)22)16(14)10-3-5-12(6-4-10)29(27,28)24-7-1-2-15(24)17(25)26/h3-6,8-9,15H,1-2,7,23H2,(H,25,26)/t15-/m0/s1
InChIKeySHQPLFSZIYYWIL-HNNXBMFYSA-N
XLogP3.85
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 141413793) is (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Nc1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is SHQPLFSZIYYWIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c19-14-9-11(23)8-13(18(20,21)22)16(14)10-3-5-12(6-4-10)29(27,28)24-7-1-2-15(24)17(25)26/h3-6,8-9,15H,1-2,7,23H2,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 448.85 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141413793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).