N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide

C43H51ClN6O9S — CID 157059351

About N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide

N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide (PubChem CID 157059351) has the molecular formula C43H51ClN6O9S and a molecular weight of 863.43 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
• PubChem CID: 157059351
• Molecular Formula: C43H51ClN6O9S
• Molecular Weight: 863.43 g/mol
• Exact Mass: 862.31
• IUPAC Name: N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCOCCOCCOCCOCCNS(=O)(=O)c1cc(-c3c(C)noc3C)ccc1C)c1nnc(C)n1-2
• InChI: InChI=1S/C43H51ClN6O9S/c1-28-8-9-33(41-29(2)49-59-30(41)3)25-40(28)60(52,53)45-16-18-56-20-22-58-24-23-57-21-19-55-17-6-7-35(51)26-38-43-48-47-31(4)50(43)39-15-14-36(54-5)27-37(39)42(46-38)32-10-12-34(44)13-11-32/h8-15,25,27,38,45H,6-7,16-24,26H2,1-5H3/t38-/m0/s1
• InChIKey: ABDHPGZPUZQQPI-LHEWISCISA-N
• XLogP: 6.49
• TPSA: 178.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.43
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide?

The IUPAC name of N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide (CID 157059351) is N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCOCCOCCOCCOCCNS(=O)(=O)c1cc(-c3c(C)noc3C)ccc1C)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide?

The InChIKey is ABDHPGZPUZQQPI-LHEWISCISA-N. The full InChI is InChI=1S/C43H51ClN6O9S/c1-28-8-9-33(41-29(2)49-59-30(41)3)25-40(28)60(52,53)45-16-18-56-20-22-58-24-23-57-21-19-55-17-6-7-35(51)26-38-43-48-47-31(4)50(43)39-15-14-36(54-5)27-37(39)42(46-38)32-10-12-34(44)13-11-32/h8-15,25,27,38,45H,6-7,16-24,26H2,1-5H3/t38-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide?

N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide has a molecular weight of 863.43 g/mol, XLogP of 6.49, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 157059351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).