[3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate

C28H37BrN4O18S — CID 59325913

About [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 59325913) has the molecular formula C28H37BrN4O18S and a molecular weight of 829.58 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 59325913
• Molecular Formula: C28H37BrN4O18S
• Molecular Weight: 829.58 g/mol
• Exact Mass: 828.10
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C28H37BrN4O18S/c1-15(34)46-14-22-24(48-16(2)35)25(49-17(3)36)26(50-18(4)37)28(51-22)45-10-7-30-27(38)20-12-19(32(39)40)13-21(33(41)42)23(20)31(8-6-29)9-11-47-52(5,43)44/h12-13,22,24-26,28H,6-11,14H2,1-5H3,(H,30,38)
• InChIKey: QJHHGGYXFWUZCC-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 285.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.58
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate (CID 59325913) is [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is QJHHGGYXFWUZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN4O18S/c1-15(34)46-14-22-24(48-16(2)35)25(49-17(3)36)26(50-18(4)37)28(51-22)45-10-7-30-27(38)20-12-19(32(39)40)13-21(33(41)42)23(20)31(8-6-29)9-11-47-52(5,43)44/h12-13,22,24-26,28H,6-11,14H2,1-5H3,(H,30,38).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 829.58 g/mol, XLogP of 0.51, 19 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59325913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).