2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid

C28H32N2O9S — CID 23288704

IUPAC2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC(=O)O)cc1OCCO
InChIInChI=1S/C28H32N2O9S/c1-28(2,3)19-9-11-20(12-10-19)40(35,36)30-21-15-18(27(34)29-17-25(32)33)16-24(38-14-13-31)26(21)39-23-8-6-5-7-22(23)37-4/h5-12,15-16,30-31H,13-14,17H2,1-4H3,(H,29,34)(H,32,33)
InChIKeyVJIZGIHZSNBTPB-UHFFFAOYSA-N
MW572.64 g/mol
LogP3.77
Rot. Bonds12

About 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid

2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid (PubChem CID 23288704) has the molecular formula C28H32N2O9S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
PubChem CID23288704
Molecular FormulaC28H32N2O9S
Molecular Weight572.64 g/mol
Exact Mass572.18
IUPAC Name2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC(=O)O)cc1OCCO
InChIInChI=1S/C28H32N2O9S/c1-28(2,3)19-9-11-20(12-10-19)40(35,36)30-21-15-18(27(34)29-17-25(32)33)16-24(38-14-13-31)26(21)39-23-8-6-5-7-22(23)37-4/h5-12,15-16,30-31H,13-14,17H2,1-4H3,(H,29,34)(H,32,33)
InChIKeyVJIZGIHZSNBTPB-UHFFFAOYSA-N
XLogP3.77
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid with MolForge

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Related Compounds

3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide
CID 23288619
3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-phenylbenzamide
CID 23288582
3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 23288590
CID 67849083
CID 67849083
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide
CID 157406254
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
Bosentan potassium
CID 66744754
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061
4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
CID 44629287
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid (CID 23288704) is 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC(=O)O)cc1OCCO.
What is the InChIKey of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
The InChIKey is VJIZGIHZSNBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O9S/c1-28(2,3)19-9-11-20(12-10-19)40(35,36)30-21-15-18(27(34)29-17-25(32)33)16-24(38-14-13-31)26(21)39-23-8-6-5-7-22(23)37-4/h5-12,15-16,30-31H,13-14,17H2,1-4H3,(H,29,34)(H,32,33).
What are the key properties of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid has a molecular weight of 572.64 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 23288704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).