2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid

C36H28N2O10S2 — CID 154653276

IUPAC2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C36H28N2O10S2/c39-35(40)21-37(49(43,44)25-13-15-33-29(17-25)27-9-3-5-11-31(27)47-33)19-23-7-1-2-8-24(23)20-38(22-36(41)42)50(45,46)26-14-16-34-30(18-26)28-10-4-6-12-32(28)48-34/h1-18H,19-22H2,(H,39,40)(H,41,42)
InChIKeyOZASGGBTSGZAOO-UHFFFAOYSA-N
MW712.76 g/mol
LogP6.04
Rot. Bonds12

About 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid

2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid (PubChem CID 154653276) has the molecular formula C36H28N2O10S2 and a molecular weight of 712.76 g/mol. Its IUPAC name is 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid
PubChem CID154653276
Molecular FormulaC36H28N2O10S2
Molecular Weight712.76 g/mol
Exact Mass712.12
IUPAC Name2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C36H28N2O10S2/c39-35(40)21-37(49(43,44)25-13-15-33-29(17-25)27-9-3-5-11-31(27)47-33)19-23-7-1-2-8-24(23)20-38(22-36(41)42)50(45,46)26-14-16-34-30(18-26)28-10-4-6-12-32(28)48-34/h1-18H,19-22H2,(H,39,40)(H,41,42)
InChIKeyOZASGGBTSGZAOO-UHFFFAOYSA-N
XLogP6.04
TPSA175.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid with MolForge

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Related Compounds

2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid
CID 155007527
1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene
CID 155007533
(2S)-2-(dibenzofuran-2-ylsulfonylamino)butanedioic acid
CID 141017674
N-hydroxydibenzofuran-2-sulfonamide
CID 90297905
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-dibenzofuran-2-ylbenzamide
CID 16552391
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
(2S)-2-(dibenzofuran-2-ylsulfonylamino)pentanoic acid
CID 142643143
2-(dibenzofuran-2-ylsulfonylamino)-3-methylpentanoic acid
CID 22394556
2-(dibenzofuran-2-ylsulfonylamino)-4-sulfanylbutanoic acid
CID 23288344
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
N-benzyl-N-[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]benzenesulfonamide
CID 2356362
3-[4-(dibenzofuran-2-ylsulfamoyl)phenyl]propanoic acid
CID 9235437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid (CID 154653276) is 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid?
The InChIKey is OZASGGBTSGZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O10S2/c39-35(40)21-37(49(43,44)25-13-15-33-29(17-25)27-9-3-5-11-31(27)47-33)19-23-7-1-2-8-24(23)20-38(22-36(41)42)50(45,46)26-14-16-34-30(18-26)28-10-4-6-12-32(28)48-34/h1-18H,19-22H2,(H,39,40)(H,41,42).
What are the key properties of 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid?
2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid has a molecular weight of 712.76 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid is sourced from PubChem (CID 154653276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).