2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C23H27NO8S — CID 4226217

IUPAC2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3ccccc3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C23H27NO8S/c1-30-19-7-9-20(10-8-19)33(28,29)24(11-13-25)12-14-31-22-16-18(15-21(32-22)23(26)27)17-5-3-2-4-6-17/h2-10,15,18,22,25H,11-14,16H2,1H3,(H,26,27)
InChIKeyAPJXBZUMWQMCOG-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.19
Rot. Bonds11

About 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 4226217) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID4226217
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Name2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3ccccc3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C23H27NO8S/c1-30-19-7-9-20(10-8-19)33(28,29)24(11-13-25)12-14-31-22-16-18(15-21(32-22)23(26)27)17-5-3-2-4-6-17/h2-10,15,18,22,25H,11-14,16H2,1H3,(H,26,27)
InChIKeyAPJXBZUMWQMCOG-UHFFFAOYSA-N
XLogP2.19
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902764
(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6670647
(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789374
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6670658
(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986331
4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4590469
(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-iodophenyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986413
(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23930781
N-[2-[[(2R,4R)-4-(4-chlorophenyl)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 23818284
(2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23760456
(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(4-nitroanilino)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23815329
N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 23789482

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 4226217) is 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3ccccc3)C=C(C(=O)O)O2)cc1.
What is the InChIKey of 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is APJXBZUMWQMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-30-19-7-9-20(10-8-19)33(28,29)24(11-13-25)12-14-31-22-16-18(15-21(32-22)23(26)27)17-5-3-2-4-6-17/h2-10,15,18,22,25H,11-14,16H2,1H3,(H,26,27).
What are the key properties of 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 477.54 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 4226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).