N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide

C24H27Cl2N3O5S — CID 154618934

About N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 154618934) has the molecular formula C24H27Cl2N3O5S and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide
• PubChem CID: 154618934
• Molecular Formula: C24H27Cl2N3O5S
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide
• SMILES: CC(Cl)COc1c(Cl)cc(C(C)(C)c2ccc(OCC3COC(NS(C)(=O)=O)=N3)cc2)cc1C#N
• InChI: InChI=1S/C24H27Cl2N3O5S/c1-15(25)12-33-22-16(11-27)9-18(10-21(22)26)24(2,3)17-5-7-20(8-6-17)32-13-19-14-34-23(28-19)29-35(4,30)31/h5-10,15,19H,12-14H2,1-4H3,(H,28,29)
• InChIKey: ZSEUDOCFBWQIHB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide (CID 154618934) is N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide is CC(Cl)COc1c(Cl)cc(C(C)(C)c2ccc(OCC3COC(NS(C)(=O)=O)=N3)cc2)cc1C#N.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide?

The InChIKey is ZSEUDOCFBWQIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5S/c1-15(25)12-33-22-16(11-27)9-18(10-21(22)26)24(2,3)17-5-7-20(8-6-17)32-13-19-14-34-23(28-19)29-35(4,30)31/h5-10,15,19H,12-14H2,1-4H3,(H,28,29).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 540.47 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-4,5-dihydro-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 154618934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).