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

C29H29Cl2FN2O6S — CID 23778333

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778333) has the molecular formula C29H29Cl2FN2O6S and a molecular weight of 623.53 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778333
• Molecular Formula: C29H29Cl2FN2O6S
• Molecular Weight: 623.53 g/mol
• Exact Mass: 622.11
• IUPAC Name: (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCF)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H29Cl2FN2O6S/c30-21-9-12-24(25(31)19-21)26-29(28(36)33-15-14-32,13-18-41(37,38)23-5-2-1-3-6-23)34-27(40-26)20-7-10-22(11-8-20)39-17-4-16-35/h1-3,5-12,19,26,35H,4,13-18H2,(H,33,36)/t26-,29-/m1/s1
• InChIKey: JFRZFFNTZATWIS-GGXMVOPNSA-N
• XLogP: 4.96
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23778333) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCCF)[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)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is JFRZFFNTZATWIS-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O6S/c30-21-9-12-24(25(31)19-21)26-29(28(36)33-15-14-32,13-18-41(37,38)23-5-2-1-3-6-23)34-27(40-26)20-7-10-22(11-8-20)39-17-4-16-35/h1-3,5-12,19,26,35H,4,13-18H2,(H,33,36)/t26-,29-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 623.53 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).