5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid

C34H27FN2O8S — CID 178064589

IUPAC5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(COc3cccc(NC(=O)c4cccc(-c5ccc(O)cc5)c4)c3)c2F)cc1C(=O)O
InChIInChI=1S/C34H27FN2O8S/c1-44-31-16-15-28(19-29(31)34(40)41)46(42,43)37-30-10-3-7-24(32(30)35)20-45-27-9-4-8-25(18-27)36-33(39)23-6-2-5-22(17-23)21-11-13-26(38)14-12-21/h2-19,37-38H,20H2,1H3,(H,36,39)(H,40,41)
InChIKeyYILFXRQRKYAFFZ-UHFFFAOYSA-N
MW642.66 g/mol
LogP6.54
Rot. Bonds11

About 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid

5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid (PubChem CID 178064589) has the molecular formula C34H27FN2O8S and a molecular weight of 642.66 g/mol. Its IUPAC name is 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid
PubChem CID178064589
Molecular FormulaC34H27FN2O8S
Molecular Weight642.66 g/mol
Exact Mass642.15
IUPAC Name5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(COc3cccc(NC(=O)c4cccc(-c5ccc(O)cc5)c4)c3)c2F)cc1C(=O)O
InChIInChI=1S/C34H27FN2O8S/c1-44-31-16-15-28(19-29(31)34(40)41)46(42,43)37-30-10-3-7-24(32(30)35)20-45-27-9-4-8-25(18-27)36-33(39)23-6-2-5-22(17-23)21-11-13-26(38)14-12-21/h2-19,37-38H,20H2,1H3,(H,36,39)(H,40,41)
InChIKeyYILFXRQRKYAFFZ-UHFFFAOYSA-N
XLogP6.54
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
CID 178064766
N-[4-[[2-fluoro-3-(propan-2-ylsulfonylamino)phenyl]methoxy]-3-methylphenyl]-3-(4-hydroxyphenyl)benzamide
CID 178064665
5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid
CID 178064737
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258
2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid
CID 178064496
5-[(2,5-difluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812265
3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1356397
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55960868
N-[3-(2-amino-2-oxoethoxy)phenyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 30697316
3-methoxy-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 2449372
N-(3-hydroxy-5-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 75452209
2-[[3-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 17341336

Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid (CID 178064589) is 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)Nc2cccc(COc3cccc(NC(=O)c4cccc(-c5ccc(O)cc5)c4)c3)c2F)cc1C(=O)O.
What is the InChIKey of 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is YILFXRQRKYAFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN2O8S/c1-44-31-16-15-28(19-29(31)34(40)41)46(42,43)37-30-10-3-7-24(32(30)35)20-45-27-9-4-8-25(18-27)36-33(39)23-6-2-5-22(17-23)21-11-13-26(38)14-12-21/h2-19,37-38H,20H2,1H3,(H,36,39)(H,40,41).
What are the key properties of 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid?
5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 642.66 g/mol, XLogP of 6.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 178064589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).