(2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H33BrN2O8S — CID 23760468

About (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23760468) has the molecular formula C26H33BrN2O8S and a molecular weight of 613.53 g/mol. Its IUPAC name is (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23760468
• Molecular Formula: C26H33BrN2O8S
• Molecular Weight: 613.53 g/mol
• Exact Mass: 612.11
• IUPAC Name: (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COCCNC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C26H33BrN2O8S/c1-34-15-11-28-26(31)24-17-20(19-3-5-21(27)6-4-19)18-25(37-24)36-16-13-29(12-14-30)38(32,33)23-9-7-22(35-2)8-10-23/h3-10,17,20,25,30H,11-16,18H2,1-2H3,(H,28,31)/t20-,25+/m0/s1
• InChIKey: ZKBSCTCYPQCYFX-NBGIEHNGSA-N
• XLogP: 2.63
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (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) is (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is COCCNC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1.

What is the InChIKey of (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is ZKBSCTCYPQCYFX-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H33BrN2O8S/c1-34-15-11-28-26(31)24-17-20(19-3-5-21(27)6-4-19)18-25(37-24)36-16-13-29(12-14-30)38(32,33)23-9-7-22(35-2)8-10-23/h3-10,17,20,25,30H,11-16,18H2,1-2H3,(H,28,31)/t20-,25+/m0/s1.

What are the key properties of (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 613.53 g/mol, XLogP of 2.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23760468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).