4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C58H58ClN9O4S2 — CID 91063889

About 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 91063889) has the molecular formula C58H58ClN9O4S2 and a molecular weight of 1044.75 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 91063889
• Molecular Formula: C58H58ClN9O4S2
• Molecular Weight: 1044.75 g/mol
• Exact Mass: 1043.37
• IUPAC Name: 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
• InChI: InChI=1S/C30H29N5O2S.C28H29ClN4O2S/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23;1-21-11-13-24(29)15-28(21)36(34,35)32-17-23-9-5-6-10-27(23)33(18-25-16-30-20-31-25)26(19-32)14-12-22-7-3-2-4-8-22/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33);2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31)
• InChIKey: GWWKTWNWOBWHHN-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.75
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 91063889) is 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc2cccnc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.

What is the InChIKey of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is GWWKTWNWOBWHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.C28H29ClN4O2S/c36-38(37,28-15-13-24-10-6-16-32-29(24)17-28)34-19-25-9-4-5-11-30(25)35(20-26-18-31-22-33-26)27(21-34)14-12-23-7-2-1-3-8-23;1-21-11-13-24(29)15-28(21)36(34,35)32-17-23-9-5-6-10-27(23)33(18-25-16-30-20-31-25)26(19-32)14-12-22-7-3-2-4-8-22/h1-11,13,15-18,22,27H,12,14,19-21H2,(H,31,33);2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31).

What are the key properties of 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1044.75 g/mol, XLogP of 10.75, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 91063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).