2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid

C22H26FNO4S — CID 142373055

IUPAC2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid
SMILESCC1(C)CCC(C)(C)c2cc(S(=O)(=O)Nc3ccc(CC(=O)O)c(F)c3)ccc21
InChIInChI=1S/C22H26FNO4S/c1-21(2)9-10-22(3,4)18-13-16(7-8-17(18)21)29(27,28)24-15-6-5-14(11-20(25)26)19(23)12-15/h5-8,12-13,24H,9-11H2,1-4H3,(H,25,26)
InChIKeyWLQSNHZOLRYYIR-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.60
Rot. Bonds5

About 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid

2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid (PubChem CID 142373055) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid
PubChem CID142373055
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid
SMILESCC1(C)CCC(C)(C)c2cc(S(=O)(=O)Nc3ccc(CC(=O)O)c(F)c3)ccc21
InChIInChI=1S/C22H26FNO4S/c1-21(2)9-10-22(3,4)18-13-16(7-8-17(18)21)29(27,28)24-15-6-5-14(11-20(25)26)19(23)12-15/h5-8,12-13,24H,9-11H2,1-4H3,(H,25,26)
InChIKeyWLQSNHZOLRYYIR-UHFFFAOYSA-N
XLogP4.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid (CID 142373055) is 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid is CC1(C)CCC(C)(C)c2cc(S(=O)(=O)Nc3ccc(CC(=O)O)c(F)c3)ccc21.
What is the InChIKey of 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid?
The InChIKey is WLQSNHZOLRYYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-21(2)9-10-22(3,4)18-13-16(7-8-17(18)21)29(27,28)24-15-6-5-14(11-20(25)26)19(23)12-15/h5-8,12-13,24H,9-11H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid?
2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid has a molecular weight of 419.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 142373055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).