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

C18H20F3N3O6S2 — CID 44612499

IUPAC2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C18H20F3N3O6S2/c1-2-31(27,28)12-6-11(18(19,20)21)7-13(8-12)32(29,30)23-15-4-3-5-16-14(15)9-22-24(16)10-17(25)26/h6-9,15,23H,2-5,10H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyXQLIIWVFOQEMDB-OAHLLOKOSA-N
MW495.50 g/mol
LogP2.14
Rot. Bonds7

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

2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612499) has the molecular formula C18H20F3N3O6S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612499
Molecular FormulaC18H20F3N3O6S2
Molecular Weight495.50 g/mol
Exact Mass495.07
IUPAC Name2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C18H20F3N3O6S2/c1-2-31(27,28)12-6-11(18(19,20)21)7-13(8-12)32(29,30)23-15-4-3-5-16-14(15)9-22-24(16)10-17(25)26/h6-9,15,23H,2-5,10H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyXQLIIWVFOQEMDB-OAHLLOKOSA-N
XLogP2.14
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612499) is 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CCS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is XQLIIWVFOQEMDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20F3N3O6S2/c1-2-31(27,28)12-6-11(18(19,20)21)7-13(8-12)32(29,30)23-15-4-3-5-16-14(15)9-22-24(16)10-17(25)26/h6-9,15,23H,2-5,10H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 495.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).