N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide

C30H41ClN4O6S — CID 66871362

About N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide (PubChem CID 66871362) has the molecular formula C30H41ClN4O6S and a molecular weight of 621.20 g/mol. Its IUPAC name is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
• PubChem CID: 66871362
• Molecular Formula: C30H41ClN4O6S
• Molecular Weight: 621.20 g/mol
• Exact Mass: 620.24
• IUPAC Name: N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
• SMILES: CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCC(=O)NCCOCCOCCCCCCCl)cc3)o2)cc1
• InChI: InChI=1S/C30H41ClN4O6S/c1-35(2)26-11-7-24(8-12-26)28-23-33-30(41-28)25-9-13-27(14-10-25)42(37,38)34-17-15-29(36)32-18-20-40-22-21-39-19-6-4-3-5-16-31/h7-14,23,34H,3-6,15-22H2,1-2H3,(H,32,36)
• InChIKey: FEWXHAJCUUDLRR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.20
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?

The IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide (CID 66871362) is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide.

What is the SMILES notation for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?

The canonical SMILES for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide is CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCC(=O)NCCOCCOCCCCCCCl)cc3)o2)cc1.

What is the InChIKey of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?

The InChIKey is FEWXHAJCUUDLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O6S/c1-35(2)26-11-7-24(8-12-26)28-23-33-30(41-28)25-9-13-27(14-10-25)42(37,38)34-17-15-29(36)32-18-20-40-22-21-39-19-6-4-3-5-16-31/h7-14,23,34H,3-6,15-22H2,1-2H3,(H,32,36).

What are the key properties of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide?

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide has a molecular weight of 621.20 g/mol, XLogP of 4.69, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 66871362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).