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

C23H26BrNO8S — CID 23902764

IUPAC(2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Br)cc3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C23H26BrNO8S/c1-31-19-6-8-20(9-7-19)34(29,30)25(10-12-26)11-13-32-22-15-17(14-21(33-22)23(27)28)16-2-4-18(24)5-3-16/h2-9,14,17,22,26H,10-13,15H2,1H3,(H,27,28)/t17-,22+/m1/s1
InChIKeyNPBOROORNJETPL-VGSWGCGISA-N
MW556.43 g/mol
LogP2.96
Rot. Bonds11

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

(2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23902764) has the molecular formula C23H26BrNO8S and a molecular weight of 556.43 g/mol. Its IUPAC name is (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23902764
Molecular FormulaC23H26BrNO8S
Molecular Weight556.43 g/mol
Exact Mass555.06
IUPAC Name(2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Br)cc3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C23H26BrNO8S/c1-31-19-6-8-20(9-7-19)34(29,30)25(10-12-26)11-13-32-22-15-17(14-21(33-22)23(27)28)16-2-4-18(24)5-3-16/h2-9,14,17,22,26H,10-13,15H2,1H3,(H,27,28)/t17-,22+/m1/s1
InChIKeyNPBOROORNJETPL-VGSWGCGISA-N
XLogP2.96
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4226217
(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6670647
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
(2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760468
(2R,4R)-4-(4-bromophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874812
(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
(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
(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789374
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
N-(2-hydroxyethyl)-N-[2-[[(2R,4R)-4-(4-iodophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-4-methoxybenzenesulfonamide
CID 23986343
(2S,4R)-4-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23930781

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23902764) is (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Br)cc3)C=C(C(=O)O)O2)cc1.
What is the InChIKey of (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NPBOROORNJETPL-VGSWGCGISA-N. The full InChI is InChI=1S/C23H26BrNO8S/c1-31-19-6-8-20(9-7-19)34(29,30)25(10-12-26)11-13-32-22-15-17(14-21(33-22)23(27)28)16-2-4-18(24)5-3-16/h2-9,14,17,22,26H,10-13,15H2,1H3,(H,27,28)/t17-,22+/m1/s1.
What are the key properties of (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 556.43 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).