4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

C27H20FN3O4S — CID 44605023

IUPAC4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C27H20FN3O4S/c28-23-10-11-25(27(32)33)26(14-23)30-36(34,35)24-7-3-6-21(13-24)22-15-29-31(17-22)16-18-8-9-19-4-1-2-5-20(19)12-18/h1-15,17,30H,16H2,(H,32,33)
InChIKeyXSSIRHWZAUPXID-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.39
Rot. Bonds7

About 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 44605023) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID44605023
Molecular FormulaC27H20FN3O4S
Molecular Weight501.54 g/mol
Exact Mass501.12
IUPAC Name4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C27H20FN3O4S/c28-23-10-11-25(27(32)33)26(14-23)30-36(34,35)24-7-3-6-21(13-24)22-15-29-31(17-22)16-18-8-9-19-4-1-2-5-20(19)12-18/h1-15,17,30H,16H2,(H,32,33)
InChIKeyXSSIRHWZAUPXID-UHFFFAOYSA-N
XLogP5.39
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 44605023) is 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccc4ccccc4c3)c2)c1.
What is the InChIKey of 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is XSSIRHWZAUPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c28-23-10-11-25(27(32)33)26(14-23)30-36(34,35)24-7-3-6-21(13-24)22-15-29-31(17-22)16-18-8-9-19-4-1-2-5-20(19)12-18/h1-15,17,30H,16H2,(H,32,33).
What are the key properties of 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 501.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).