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

C16H17BrClN3O4S — CID 59152917

IUPAC2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H17BrClN3O4S/c1-20(26(24,25)15-6-5-10(17)7-12(15)18)13-3-2-4-14-11(13)8-19-21(14)9-16(22)23/h5-8,13H,2-4,9H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyMUERWBONRDKBJB-CYBMUJFWSA-N
MW462.75 g/mol
LogP3.08
Rot. Bonds5

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

2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 59152917) has the molecular formula C16H17BrClN3O4S and a molecular weight of 462.75 g/mol. Its IUPAC name is 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID59152917
Molecular FormulaC16H17BrClN3O4S
Molecular Weight462.75 g/mol
Exact Mass460.98
IUPAC Name2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H17BrClN3O4S/c1-20(26(24,25)15-6-5-10(17)7-12(15)18)13-3-2-4-14-11(13)8-19-21(14)9-16(22)23/h5-8,13H,2-4,9H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyMUERWBONRDKBJB-CYBMUJFWSA-N
XLogP3.08
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 59152917) is 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is MUERWBONRDKBJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17BrClN3O4S/c1-20(26(24,25)15-6-5-10(17)7-12(15)18)13-3-2-4-14-11(13)8-19-21(14)9-16(22)23/h5-8,13H,2-4,9H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 462.75 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 59152917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).