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

C22H21ClFN3O5S — CID 66783021

IUPAC2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O5S/c23-18-10-16(8-9-21(18)32-15-6-4-14(24)5-7-15)33(30,31)13-25-19-2-1-3-20-17(19)11-26-27(20)12-22(28)29/h4-11,19,25H,1-3,12-13H2,(H,28,29)/t19-/m1/s1
InChIKeyFJPWSKMYUDXKIG-LJQANCHMSA-N
MW493.94 g/mol
LogP3.95
Rot. Bonds8

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

2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66783021) has the molecular formula C22H21ClFN3O5S and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66783021
Molecular FormulaC22H21ClFN3O5S
Molecular Weight493.94 g/mol
Exact Mass493.09
IUPAC Name2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C22H21ClFN3O5S/c23-18-10-16(8-9-21(18)32-15-6-4-14(24)5-7-15)33(30,31)13-25-19-2-1-3-20-17(19)11-26-27(20)12-22(28)29/h4-11,19,25H,1-3,12-13H2,(H,28,29)/t19-/m1/s1
InChIKeyFJPWSKMYUDXKIG-LJQANCHMSA-N
XLogP3.95
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782797
2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611973
2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782541
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612688
2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782871
2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782354
ethyl 2-[(4R)-4-[[3-chloro-4-(2-chloro-4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153117
2-[4-[(2,4-dichlorophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611778
2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612204
ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153107
ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153106
ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782851

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66783021) is 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCC[C@H]2NCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is FJPWSKMYUDXKIG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S/c23-18-10-16(8-9-21(18)32-15-6-4-14(24)5-7-15)33(30,31)13-25-19-2-1-3-20-17(19)11-26-27(20)12-22(28)29/h4-11,19,25H,1-3,12-13H2,(H,28,29)/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 493.94 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-chloro-4-(4-fluorophenoxy)phenyl]sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66783021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).