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

C17H18F3N3O4S — CID 44610991

IUPAC2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C17H18F3N3O4S/c1-10-5-11(17(18,19)20)7-12(6-10)28(26,27)22-14-3-2-4-15-13(14)8-21-23(15)9-16(24)25/h5-8,14,22H,2-4,9H2,1H3,(H,24,25)
InChIKeyWSCRGZWTWLFLNV-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.65
Rot. Bonds5

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

2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610991) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610991
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C17H18F3N3O4S/c1-10-5-11(17(18,19)20)7-12(6-10)28(26,27)22-14-3-2-4-15-13(14)8-21-23(15)9-16(24)25/h5-8,14,22H,2-4,9H2,1H3,(H,24,25)
InChIKeyWSCRGZWTWLFLNV-UHFFFAOYSA-N
XLogP2.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610991) is 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is Cc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is WSCRGZWTWLFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-10-5-11(17(18,19)20)7-12(6-10)28(26,27)22-14-3-2-4-15-13(14)8-21-23(15)9-16(24)25/h5-8,14,22H,2-4,9H2,1H3,(H,24,25).
What are the key properties of 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 417.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).