(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

C35H34Cl2N2O7S — CID 23749302

About (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749302) has the molecular formula C35H34Cl2N2O7S and a molecular weight of 697.64 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23749302
• Molecular Formula: C35H34Cl2N2O7S
• Molecular Weight: 697.64 g/mol
• Exact Mass: 696.15
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C35H34Cl2N2O7S/c1-44-27-13-8-24(9-14-27)23-38-34(41)35(18-21-47(42,43)29-6-3-2-4-7-29)32(30-17-12-26(36)22-31(30)37)46-33(39-35)25-10-15-28(16-11-25)45-20-5-19-40/h2-4,6-17,22,32,40H,5,18-21,23H2,1H3,(H,38,41)/t32-,35-/m1/s1
• InChIKey: NEULPBNZWBQWDO-FHPVIJFVSA-N
• XLogP: 6.20
• TPSA: 123.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.64
LogP ≤ 5	6.20
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 (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide (CID 23749302) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is COc1ccc(CNC(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is NEULPBNZWBQWDO-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H34Cl2N2O7S/c1-44-27-13-8-24(9-14-27)23-38-34(41)35(18-21-47(42,43)29-6-3-2-4-7-29)32(30-17-12-26(36)22-31(30)37)46-33(39-35)25-10-15-28(16-11-25)45-20-5-19-40/h2-4,6-17,22,32,40H,5,18-21,23H2,1H3,(H,38,41)/t32-,35-/m1/s1.

What are the key properties of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 697.64 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).