2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C22H21ClFN3O5S — CID 44610930

IUPAC2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2F)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O5S/c1-26(18-6-4-7-19-15(18)12-25-27(19)13-22(28)29)33(30,31)14-9-10-20(16(23)11-14)32-21-8-3-2-5-17(21)24/h2-3,5,8-12,18H,4,6-7,13H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyARNLYAFYOFFAJB-GOSISDBHSA-N
MW493.94 g/mol
LogP4.25
Rot. Bonds7

About 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610930) has the molecular formula C22H21ClFN3O5S and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610930
Molecular FormulaC22H21ClFN3O5S
Molecular Weight493.94 g/mol
Exact Mass493.09
IUPAC Name2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2F)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O5S/c1-26(18-6-4-7-19-15(18)12-25-27(19)13-22(28)29)33(30,31)14-9-10-20(16(23)11-14)32-21-8-3-2-5-17(21)24/h2-3,5,8-12,18H,4,6-7,13H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyARNLYAFYOFFAJB-GOSISDBHSA-N
XLogP4.25
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610930) is 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2F)c(Cl)c1.
What is the InChIKey of 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is ARNLYAFYOFFAJB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S/c1-26(18-6-4-7-19-15(18)12-25-27(19)13-22(28)29)33(30,31)14-9-10-20(16(23)11-14)32-21-8-3-2-5-17(21)24/h2-3,5,8-12,18H,4,6-7,13H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 493.94 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).