2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid

C28H24N2O10S2 — CID 11250505

IUPAC2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3c(OC)cccc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H24N2O10S2/c1-39-23-7-3-5-21(27(31)32)25(23)29-41(35,36)19-13-9-17(10-14-19)18-11-15-20(16-12-18)42(37,38)30-26-22(28(33)34)6-4-8-24(26)40-2/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKeyNWEBTAABQJGRNJ-UHFFFAOYSA-N
MW612.64 g/mol
LogP4.37
Rot. Bonds11

About 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid

2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 11250505) has the molecular formula C28H24N2O10S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID11250505
Molecular FormulaC28H24N2O10S2
Molecular Weight612.64 g/mol
Exact Mass612.09
IUPAC Name2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3c(OC)cccc3C(=O)O)cc2)cc1
InChIInChI=1S/C28H24N2O10S2/c1-39-23-7-3-5-21(27(31)32)25(23)29-41(35,36)19-13-9-17(10-14-19)18-11-15-20(16-12-18)42(37,38)30-26-22(28(33)34)6-4-8-24(26)40-2/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKeyNWEBTAABQJGRNJ-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

2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
4-chloro-N-(2-hydroxy-6-methoxyphenyl)benzenesulfonamide
CID 114764808
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
3-fluoro-2-[(4-iodophenyl)sulfonylamino]benzoic acid
CID 80583769
3-amino-2-[(4-sulfanylphenyl)sulfonylamino]benzoic acid
CID 91272451
2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 45307853
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
2-[(3-chlorophenyl)sulfonylamino]-3,5-dimethoxybenzoic acid
CID 52863453
2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70053519
2-[(2-methoxyphenyl)sulfonylamino]benzoic acid
CID 43091453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid (CID 11250505) is 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3c(OC)cccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is NWEBTAABQJGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O10S2/c1-39-23-7-3-5-21(27(31)32)25(23)29-41(35,36)19-13-9-17(10-14-19)18-11-15-20(16-12-18)42(37,38)30-26-22(28(33)34)6-4-8-24(26)40-2/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid?
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-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 2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 11250505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).