N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline

C18H20Br2N4O4S — CID 156676530

About N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline

N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline (PubChem CID 156676530) has the molecular formula C18H20Br2N4O4S and a molecular weight of 548.26 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline.

Molecular Properties

• Compound Name: N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline
• PubChem CID: 156676530
• Molecular Formula: C18H20Br2N4O4S
• Molecular Weight: 548.26 g/mol
• Exact Mass: 545.96
• IUPAC Name: N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline
• SMILES: O=[N+]([O-])c1ccc(N(CCBr)CCBr)c(S(=O)(=O)N2CCc3cccnc3C2)c1
• InChI: InChI=1S/C18H20Br2N4O4S/c19-6-10-22(11-7-20)17-4-3-15(24(25)26)12-18(17)29(27,28)23-9-5-14-2-1-8-21-16(14)13-23/h1-4,8,12H,5-7,9-11,13H2
• InChIKey: WZWCJTIWTGSWRT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 96.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.26
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline?

The IUPAC name of N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline (CID 156676530) is N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline.

What is the SMILES notation for N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline?

The canonical SMILES for N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline is O=[N+]([O-])c1ccc(N(CCBr)CCBr)c(S(=O)(=O)N2CCc3cccnc3C2)c1.

What is the InChIKey of N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline?

The InChIKey is WZWCJTIWTGSWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N4O4S/c19-6-10-22(11-7-20)17-4-3-15(24(25)26)12-18(17)29(27,28)23-9-5-14-2-1-8-21-16(14)13-23/h1-4,8,12H,5-7,9-11,13H2.

What are the key properties of N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline?

N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline has a molecular weight of 548.26 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline is sourced from PubChem (CID 156676530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).