4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

C36H28N2O11S2 — CID 126480876

IUPAC4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCN(COc1c(C(=O)O)cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc12)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIInChI=1S/C36H28N2O11S2/c1-38(51(46,47)32-19-29(35(40)41)33(39)27-13-7-5-11-25(27)32)21-48-34-28-14-8-6-12-26(28)31(20-30(34)36(42)43)50(44,45)37-22-15-17-24(18-16-22)49-23-9-3-2-4-10-23/h2-20,37,39H,21H2,1H3,(H,40,41)(H,42,43)
InChIKeyVAFYBTDIYRSFJA-UHFFFAOYSA-N
MW728.76 g/mol
LogP6.35
Rot. Bonds12

About 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 126480876) has the molecular formula C36H28N2O11S2 and a molecular weight of 728.76 g/mol. Its IUPAC name is 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID126480876
Molecular FormulaC36H28N2O11S2
Molecular Weight728.76 g/mol
Exact Mass728.11
IUPAC Name4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCN(COc1c(C(=O)O)cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc12)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIInChI=1S/C36H28N2O11S2/c1-38(51(46,47)32-19-29(35(40)41)33(39)27-13-7-5-11-25(27)32)21-48-34-28-14-8-6-12-26(28)31(20-30(34)36(42)43)50(44,45)37-22-15-17-24(18-16-22)49-23-9-3-2-4-10-23/h2-20,37,39H,21H2,1H3,(H,40,41)(H,42,43)
InChIKeyVAFYBTDIYRSFJA-UHFFFAOYSA-N
XLogP6.35
TPSA196.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-4-(phenylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480790
1-hydroxy-4-(naphthalen-2-ylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480781
N-(4-phenoxyphenyl)naphthalene-1-sulfonamide
CID 134137484
1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
CID 145232938
4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
CID 145232970
2,4-dichloro-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 992252
1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
CID 145232962
5-[(4-ethoxynaphthalen-1-yl)sulfonylamino]-2-fluorobenzoic acid
CID 155532593
2-cyano-N-[4-methyl-3-[(4-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 168523034
4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
CID 145232975
2-chloro-N-(4-phenoxyphenyl)benzenesulfonamide
CID 113098760
2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CID 155532366

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 126480876) is 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is CN(COc1c(C(=O)O)cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc12)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12.
What is the InChIKey of 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is VAFYBTDIYRSFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O11S2/c1-38(51(46,47)32-19-29(35(40)41)33(39)27-13-7-5-11-25(27)32)21-48-34-28-14-8-6-12-26(28)31(20-30(34)36(42)43)50(44,45)37-22-15-17-24(18-16-22)49-23-9-3-2-4-10-23/h2-20,37,39H,21H2,1H3,(H,40,41)(H,42,43).
What are the key properties of 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 728.76 g/mol, XLogP of 6.35, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 126480876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).