2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid

C50H48N2O13S2 — CID 158251988

IUPAC2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c(C)c1C.O=C(O)c1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H27NO7S.C25H21NO6S/c1-16-15-23(31-4)17(2)18(3)24(16)34(29,30)26-19-9-11-20(12-10-19)32-13-14-33-22-8-6-5-7-21(22)25(27)28;27-25(28)23-7-3-4-8-24(23)32-16-15-31-21-12-10-20(11-13-21)26-33(29,30)22-14-9-18-5-1-2-6-19(18)17-22/h5-12,15,26H,13-14H2,1-4H3,(H,27,28);1-14,17,26H,15-16H2,(H,27,28)
InChIKeyGGVDGWGCYPXFKM-UHFFFAOYSA-N
MW949.07 g/mol
LogP9.37
Rot. Bonds19

About 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid

2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid (PubChem CID 158251988) has the molecular formula C50H48N2O13S2 and a molecular weight of 949.07 g/mol. Its IUPAC name is 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
PubChem CID158251988
Molecular FormulaC50H48N2O13S2
Molecular Weight949.07 g/mol
Exact Mass948.26
IUPAC Name2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c(C)c1C.O=C(O)c1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H27NO7S.C25H21NO6S/c1-16-15-23(31-4)17(2)18(3)24(16)34(29,30)26-19-9-11-20(12-10-19)32-13-14-33-22-8-6-5-7-21(22)25(27)28;27-25(28)23-7-3-4-8-24(23)32-16-15-31-21-12-10-20(11-13-21)26-33(29,30)22-14-9-18-5-1-2-6-19(18)17-22/h5-12,15,26H,13-14H2,1-4H3,(H,27,28);1-14,17,26H,15-16H2,(H,27,28)
InChIKeyGGVDGWGCYPXFKM-UHFFFAOYSA-N
XLogP9.37
TPSA213.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.07
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid with MolForge

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Related Compounds

2-[2-[4-(butylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenoxy]ethoxy]benzoic acid;2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 158781602
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
2-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]acetic acid
CID 11655897
5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfamoyl]-2-methoxybenzoic acid
CID 100820211
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954263
2-methyl-5-[(4-naphthalen-2-ylphenyl)sulfamoyl]benzoic acid
CID 58937102
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
N-[4-(2-methoxyethoxy)phenyl]benzenesulfonamide
CID 39874629
N-naphthalen-2-yl-2-(2-phenoxyethoxy)benzamide
CID 17231987
3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid
CID 159389218

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid (CID 158251988) is 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid is COc1cc(C)c(S(=O)(=O)Nc2ccc(OCCOc3ccccc3C(=O)O)cc2)c(C)c1C.O=C(O)c1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid?
The InChIKey is GGVDGWGCYPXFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S.C25H21NO6S/c1-16-15-23(31-4)17(2)18(3)24(16)34(29,30)26-19-9-11-20(12-10-19)32-13-14-33-22-8-6-5-7-21(22)25(27)28;27-25(28)23-7-3-4-8-24(23)32-16-15-31-21-12-10-20(11-13-21)26-33(29,30)22-14-9-18-5-1-2-6-19(18)17-22/h5-12,15,26H,13-14H2,1-4H3,(H,27,28);1-14,17,26H,15-16H2,(H,27,28).
What are the key properties of 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid?
2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid has a molecular weight of 949.07 g/mol, XLogP of 9.37, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 158251988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).