2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid

C36H31FN2O7S — CID 178064496

IUPAC2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1OCc1cccc(NS(=O)(=O)Cc2ccccc2C(=O)O)c1F
InChIInChI=1S/C36H31FN2O7S/c1-23-18-24(20-38-35(41)27-8-4-7-26(19-27)25-13-15-30(40)16-14-25)12-17-33(23)46-21-28-9-5-11-32(34(28)37)39-47(44,45)22-29-6-2-3-10-31(29)36(42)43/h2-19,39-40H,20-22H2,1H3,(H,38,41)(H,42,43)
InChIKeyXSHMLLSMYGIXHG-UHFFFAOYSA-N
MW654.72 g/mol
LogP6.66
Rot. Bonds12

About 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid

2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid (PubChem CID 178064496) has the molecular formula C36H31FN2O7S and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid
PubChem CID178064496
Molecular FormulaC36H31FN2O7S
Molecular Weight654.72 g/mol
Exact Mass654.18
IUPAC Name2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1OCc1cccc(NS(=O)(=O)Cc2ccccc2C(=O)O)c1F
InChIInChI=1S/C36H31FN2O7S/c1-23-18-24(20-38-35(41)27-8-4-7-26(19-27)25-13-15-30(40)16-14-25)12-17-33(23)46-21-28-9-5-11-32(34(28)37)39-47(44,45)22-29-6-2-3-10-31(29)36(42)43/h2-19,39-40H,20-22H2,1H3,(H,38,41)(H,42,43)
InChIKeyXSHMLLSMYGIXHG-UHFFFAOYSA-N
XLogP6.66
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid?
The IUPAC name of 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid (CID 178064496) is 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid?
The canonical SMILES for 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid is Cc1cc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1OCc1cccc(NS(=O)(=O)Cc2ccccc2C(=O)O)c1F.
What is the InChIKey of 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid?
The InChIKey is XSHMLLSMYGIXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O7S/c1-23-18-24(20-38-35(41)27-8-4-7-26(19-27)25-13-15-30(40)16-14-25)12-17-33(23)46-21-28-9-5-11-32(34(28)37)39-47(44,45)22-29-6-2-3-10-31(29)36(42)43/h2-19,39-40H,20-22H2,1H3,(H,38,41)(H,42,43).
What are the key properties of 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid?
2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid has a molecular weight of 654.72 g/mol, XLogP of 6.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 178064496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).