1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C25H30BrN5O3S — CID 90763388

About 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 90763388) has the molecular formula C25H30BrN5O3S and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
• PubChem CID: 90763388
• Molecular Formula: C25H30BrN5O3S
• Molecular Weight: 560.52 g/mol
• Exact Mass: 559.13
• IUPAC Name: 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
• SMILES: Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(CCBr)cc3)C2)c2ccccc2n1
• InChI: InChI=1S/C25H30BrN5O3S/c1-18-16-24(22-4-2-3-5-23(22)28-18)29-25(32)27-13-15-31-14-11-20(17-31)30-35(33,34)21-8-6-19(7-9-21)10-12-26/h2-9,16,20,30H,10-15,17H2,1H3,(H2,27,28,29,32)
• InChIKey: INQBXPOYLFCMRC-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

The IUPAC name of 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 90763388) is 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

What is the SMILES notation for 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

The canonical SMILES for 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(CCBr)cc3)C2)c2ccccc2n1.

What is the InChIKey of 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

The InChIKey is INQBXPOYLFCMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3S/c1-18-16-24(22-4-2-3-5-23(22)28-18)29-25(32)27-13-15-31-14-11-20(17-31)30-35(33,34)21-8-6-19(7-9-21)10-12-26/h2-9,16,20,30H,10-15,17H2,1H3,(H2,27,28,29,32).

What are the key properties of 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 560.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 90763388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).