2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

C19H19FN2O5S — CID 24863690

IUPAC2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1CCN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C19H19FN2O5S/c20-15-4-6-16(7-5-15)28(26,27)21-11-18(23)22-9-8-17-13(10-19(24)25)2-1-3-14(17)12-22/h1-7,21H,8-12H2,(H,24,25)
InChIKeyDSJFKXSUAYZTQZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.32
Rot. Bonds6

About 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (PubChem CID 24863690) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
PubChem CID24863690
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c1CCN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C19H19FN2O5S/c20-15-4-6-16(7-5-15)28(26,27)21-11-18(23)22-9-8-17-13(10-19(24)25)2-1-3-14(17)12-22/h1-7,21H,8-12H2,(H,24,25)
InChIKeyDSJFKXSUAYZTQZ-UHFFFAOYSA-N
XLogP1.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (CID 24863690) is 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is O=C(O)Cc1cccc2c1CCN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The InChIKey is DSJFKXSUAYZTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c20-15-4-6-16(7-5-15)28(26,27)21-11-18(23)22-9-8-17-13(10-19(24)25)2-1-3-14(17)12-22/h1-7,21H,8-12H2,(H,24,25).
What are the key properties of 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid has a molecular weight of 406.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-fluorophenyl)sulfonylamino]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is sourced from PubChem (CID 24863690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).