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

C33H38Cl2N2O7S — CID 23920198

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23920198) has the molecular formula C33H38Cl2N2O7S and a molecular weight of 677.65 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23920198
• Molecular Formula: C33H38Cl2N2O7S
• Molecular Weight: 677.65 g/mol
• Exact Mass: 676.18
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: CC(C)OCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H38Cl2N2O7S/c1-23(2)42-19-6-17-36-32(39)33(16-21-45(40,41)27-8-4-3-5-9-27)30(28-15-12-25(34)22-29(28)35)44-31(37-33)24-10-13-26(14-11-24)43-20-7-18-38/h3-5,8-15,22-23,30,38H,6-7,16-21H2,1-2H3,(H,36,39)/t30-,33-/m1/s1
• InChIKey: CIAZMDXWWMVZLJ-LXANVCGNSA-N
• XLogP: 5.81
• TPSA: 123.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.65
LogP ≤ 5	5.81
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-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide (CID 23920198) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is CC(C)OCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is CIAZMDXWWMVZLJ-LXANVCGNSA-N. The full InChI is InChI=1S/C33H38Cl2N2O7S/c1-23(2)42-19-6-17-36-32(39)33(16-21-45(40,41)27-8-4-3-5-9-27)30(28-15-12-25(34)22-29(28)35)44-31(37-33)24-10-13-26(14-11-24)43-20-7-18-38/h3-5,8-15,22-23,30,38H,6-7,16-21H2,1-2H3,(H,36,39)/t30-,33-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 677.65 g/mol, XLogP of 5.81, 16 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-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23920198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).