4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C57H53Cl2N9O4S2 — CID 143199585

About 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 143199585) has the molecular formula C57H53Cl2N9O4S2 and a molecular weight of 1063.15 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 143199585
• Molecular Formula: C57H53Cl2N9O4S2
• Molecular Weight: 1063.15 g/mol
• Exact Mass: 1061.30
• IUPAC Name: 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2cccc(-c3ccc4c(c3)CN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)C1
• InChI: InChI=1S/C57H53Cl2N9O4S2/c58-47-19-23-53(59)57(28-47)74(71,72)66-33-46-27-44(18-24-56(46)68(35-49-31-61-39-64-49)50(37-66)20-15-40-8-2-1-3-9-40)43-12-6-10-41(26-43)16-21-51-36-65(73(69,70)52-22-17-42-13-7-25-62-54(42)29-52)32-45-11-4-5-14-55(45)67(51)34-48-30-60-38-63-48/h1-14,17-19,22-31,38-39,50-51H,15-16,20-21,32-37H2,(H,60,63)(H,61,64)
• InChIKey: WWIFJHHEPZWWFL-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.15
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 143199585) is 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2cccc(-c3ccc4c(c3)CN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)C1.

What is the InChIKey of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is WWIFJHHEPZWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53Cl2N9O4S2/c58-47-19-23-53(59)57(28-47)74(71,72)66-33-46-27-44(18-24-56(46)68(35-49-31-61-39-64-49)50(37-66)20-15-40-8-2-1-3-9-40)43-12-6-10-41(26-43)16-21-51-36-65(73(69,70)52-22-17-42-13-7-25-62-54(42)29-52)32-45-11-4-5-14-55(45)67(51)34-48-30-60-38-63-48/h1-14,17-19,22-31,38-39,50-51H,15-16,20-21,32-37H2,(H,60,63)(H,61,64).

What are the key properties of 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1063.15 g/mol, XLogP of 11.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 143199585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).