2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C17H18F3N3O5S — CID 44612030

IUPAC2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O5S/c1-28-15-6-5-10(7-12(15)17(18,19)20)29(26,27)22-13-3-2-4-14-11(13)8-21-23(14)9-16(24)25/h5-8,13,22H,2-4,9H2,1H3,(H,24,25)
InChIKeyBOSFYJHOOURTFU-UHFFFAOYSA-N
MW433.41 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612030) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612030
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC Name2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O5S/c1-28-15-6-5-10(7-12(15)17(18,19)20)29(26,27)22-13-3-2-4-14-11(13)8-21-23(14)9-16(24)25/h5-8,13,22H,2-4,9H2,1H3,(H,24,25)
InChIKeyBOSFYJHOOURTFU-UHFFFAOYSA-N
XLogP2.35
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-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-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612030) is 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is COc1ccc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is BOSFYJHOOURTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S/c1-28-15-6-5-10(7-12(15)17(18,19)20)29(26,27)22-13-3-2-4-14-11(13)8-21-23(14)9-16(24)25/h5-8,13,22H,2-4,9H2,1H3,(H,24,25).
What are the key properties of 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 433.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).