3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid

C28H24N2O10S2 — CID 11308016

IUPAC3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(C(=O)O)ccc3OC)cc2)cc1
InChIInChI=1S/C28H24N2O10S2/c1-39-25-13-7-19(27(31)32)15-23(25)29-41(35,36)21-9-3-17(4-10-21)18-5-11-22(12-6-18)42(37,38)30-24-16-20(28(33)34)8-14-26(24)40-2/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKeyVJJGEXZFXORONE-UHFFFAOYSA-N
MW612.64 g/mol
LogP4.37
Rot. Bonds11

About 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid

3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid (PubChem CID 11308016) has the molecular formula C28H24N2O10S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
PubChem CID11308016
Molecular FormulaC28H24N2O10S2
Molecular Weight612.64 g/mol
Exact Mass612.09
IUPAC Name3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(C(=O)O)ccc3OC)cc2)cc1
InChIInChI=1S/C28H24N2O10S2/c1-39-25-13-7-19(27(31)32)15-23(25)29-41(35,36)21-9-3-17(4-10-21)18-5-11-22(12-6-18)42(37,38)30-24-16-20(28(33)34)8-14-26(24)40-2/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKeyVJJGEXZFXORONE-UHFFFAOYSA-N
XLogP4.37
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.64
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
N-(5-acetyl-2-methoxyphenyl)-4-fluorobenzenesulfonamide
CID 82156500
4-[(2,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 4060147
4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 100820520
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid (CID 11308016) is 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(C(=O)O)ccc3OC)cc2)cc1.
What is the InChIKey of 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid?
The InChIKey is VJJGEXZFXORONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O10S2/c1-39-25-13-7-19(27(31)32)15-23(25)29-41(35,36)21-9-3-17(4-10-21)18-5-11-22(12-6-18)42(37,38)30-24-16-20(28(33)34)8-14-26(24)40-2/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid?
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid has a molecular weight of 612.64 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 11308016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).