2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C22H21BrClN3O5S — CID 66782871

IUPAC2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C22H21BrClN3O5S/c1-26(19-3-2-4-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-9-10-21(18(24)11-16)32-15-7-5-14(23)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,28,29)
InChIKeyRCSWFXBGOGLNMG-UHFFFAOYSA-N
MW554.85 g/mol
LogP4.87
Rot. Bonds7

About 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66782871) has the molecular formula C22H21BrClN3O5S and a molecular weight of 554.85 g/mol. Its IUPAC name is 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66782871
Molecular FormulaC22H21BrClN3O5S
Molecular Weight554.85 g/mol
Exact Mass553.01
IUPAC Name2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C22H21BrClN3O5S/c1-26(19-3-2-4-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-9-10-21(18(24)11-16)32-15-7-5-14(23)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,28,29)
InChIKeyRCSWFXBGOGLNMG-UHFFFAOYSA-N
XLogP4.87
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782541
2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782354
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612688
2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 59152917
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-(2-chloro-4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153117
ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782912
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-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782851
ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153106
2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 59153108
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66782871) is 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is RCSWFXBGOGLNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN3O5S/c1-26(19-3-2-4-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-9-10-21(18(24)11-16)32-15-7-5-14(23)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 554.85 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66782871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).