5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

C42H28N4O24S4 — CID 57015804

IUPAC5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c3c(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3c2)cc(C(=O)O)c1
InChIInChI=1S/C42H28N4O24S4/c47-35(48)18-1-19(36(49)50)6-26(5-18)43-71(63,64)30-13-17-14-31(72(65,66)44-27-7-20(37(51)52)2-21(8-27)38(53)54)16-33(74(69,70)46-29-11-24(41(59)60)4-25(12-29)42(61)62)34(17)32(15-30)73(67,68)45-28-9-22(39(55)56)3-23(10-28)40(57)58/h1-16,43-46H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyKTIFEQLXJXQZGL-UHFFFAOYSA-N
MW1100.96 g/mol
LogP3.63
Rot. Bonds20

About 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid

5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (PubChem CID 57015804) has the molecular formula C42H28N4O24S4 and a molecular weight of 1100.96 g/mol. Its IUPAC name is 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
PubChem CID57015804
Molecular FormulaC42H28N4O24S4
Molecular Weight1100.96 g/mol
Exact Mass1100.00
IUPAC Name5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c3c(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3c2)cc(C(=O)O)c1
InChIInChI=1S/C42H28N4O24S4/c47-35(48)18-1-19(36(49)50)6-26(5-18)43-71(63,64)30-13-17-14-31(72(65,66)44-27-7-20(37(51)52)2-21(8-27)38(53)54)16-33(74(69,70)46-29-11-24(41(59)60)4-25(12-29)42(61)62)34(17)32(15-30)73(67,68)45-28-9-22(39(55)56)3-23(10-28)40(57)58/h1-16,43-46H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyKTIFEQLXJXQZGL-UHFFFAOYSA-N
XLogP3.63
TPSA483.08 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.96
LogP ≤ 53.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Related Compounds

5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid
CID 54405155
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 21022811
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
6-[(3,5-dimethylphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 58497045
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 56798482
5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 137383002
3-iodo-5-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 112750092
3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid
CID 154743275
5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid
CID 54292180

Frequently Asked Questions

What is the IUPAC name of 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid (CID 57015804) is 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c3c(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is KTIFEQLXJXQZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O24S4/c47-35(48)18-1-19(36(49)50)6-26(5-18)43-71(63,64)30-13-17-14-31(72(65,66)44-27-7-20(37(51)52)2-21(8-27)38(53)54)16-33(74(69,70)46-29-11-24(41(59)60)4-25(12-29)42(61)62)34(17)32(15-30)73(67,68)45-28-9-22(39(55)56)3-23(10-28)40(57)58/h1-16,43-46H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid?
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 1100.96 g/mol, XLogP of 3.63, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 57015804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).