5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

C37H26N4O13S2 — CID 22041806

IUPAC5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESO=C(Nc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1)Nc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C37H26N4O13S2/c42-33(43)23-9-24(34(44)45)14-29(13-23)40-55(51,52)31-7-3-19-11-27(5-1-21(19)17-31)38-37(50)39-28-6-2-22-18-32(8-4-20(22)12-28)56(53,54)41-30-15-25(35(46)47)10-26(16-30)36(48)49/h1-18,40-41H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,38,39,50)
InChIKeyVUHPZJRPWUOMIF-UHFFFAOYSA-N
MW798.76 g/mol
LogP6.03
Rot. Bonds12

About 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (PubChem CID 22041806) has the molecular formula C37H26N4O13S2 and a molecular weight of 798.76 g/mol. Its IUPAC name is 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
PubChem CID22041806
Molecular FormulaC37H26N4O13S2
Molecular Weight798.76 g/mol
Exact Mass798.09
IUPAC Name5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESO=C(Nc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1)Nc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C37H26N4O13S2/c42-33(43)23-9-24(34(44)45)14-29(13-23)40-55(51,52)31-7-3-19-11-27(5-1-21(19)17-31)38-37(50)39-28-6-2-22-18-32(8-4-20(22)12-28)56(53,54)41-30-15-25(35(46)47)10-26(16-30)36(48)49/h1-18,40-41H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,38,39,50)
InChIKeyVUHPZJRPWUOMIF-UHFFFAOYSA-N
XLogP6.03
TPSA282.67 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.76
LogP ≤ 56.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
CID 87937963
CID 87937963
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
5-[(6-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxamide
CID 7573846
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
CID 11491420
6-[(3,5-dimethylphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 58497045
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 21022811
3-(benzenesulfonamido)-N-naphthalen-2-ylbenzamide
CID 41448840
5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 137383002
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
CID 58716216
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (CID 22041806) is 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is O=C(Nc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1)Nc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1.
What is the InChIKey of 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is VUHPZJRPWUOMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O13S2/c42-33(43)23-9-24(34(44)45)14-29(13-23)40-55(51,52)31-7-3-19-11-27(5-1-21(19)17-31)38-37(50)39-28-6-2-22-18-32(8-4-20(22)12-28)56(53,54)41-30-15-25(35(46)47)10-26(16-30)36(48)49/h1-18,40-41H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H2,38,39,50).
What are the key properties of 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 798.76 g/mol, XLogP of 6.03, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22041806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).