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

C17H18F3N3O6S2 — CID 44612385

IUPAC2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C17H18F3N3O6S2/c1-30(26,27)11-5-10(17(18,19)20)6-12(7-11)31(28,29)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)/t14-/m1/s1
InChIKeySEUQDBQBMLDACG-CQSZACIVSA-N
MW481.47 g/mol
LogP1.75
Rot. Bonds6

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

2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612385) has the molecular formula C17H18F3N3O6S2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612385
Molecular FormulaC17H18F3N3O6S2
Molecular Weight481.47 g/mol
Exact Mass481.06
IUPAC Name2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C17H18F3N3O6S2/c1-30(26,27)11-5-10(17(18,19)20)6-12(7-11)31(28,29)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)/t14-/m1/s1
InChIKeySEUQDBQBMLDACG-CQSZACIVSA-N
XLogP1.75
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44557916
2-[4-[[3-Ethynyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610869
((R)-4-{Methyl-[3-(1-methyl-cyclopropyl)-5-trifluoromethyl-benzenesulfonyl]-amino}-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid
CID 44610870
2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610872
{(R)-4-[methyl-(3-pyrrolidin-1-yl-5-trifluoromethyl-benzenesulfonyl)-amino]-4,5,6,7-tetrahydro-indazol-1-yl}-acetic acid
CID 44610986
2-[(4R)-4-[methyl-[3-[methyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610987
2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610988
2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610989
[4-(3-Cyclopropyl-5-trifluoromethyl-benzenesulfonylamino)-4,5,6,7-tetrahydro-indazol-1-yl]-acetic acid
CID 44610990
2-[4-[[3-Methyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610991
2-[4-[[4-Phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611054
2-[4-[[3-Prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611105

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612385) is 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CS(=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-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is SEUQDBQBMLDACG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F3N3O6S2/c1-30(26,27)11-5-10(17(18,19)20)6-12(7-11)31(28,29)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)/t14-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 481.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).