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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C53H55ClN8O4S3 — CID 90759927

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-thiophen-2-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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 90759927) has the molecular formula C53H55ClN8O4S3 and a molecular weight of 999.73 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-thiophen-2-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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 90759927
• Molecular Formula: C53H55ClN8O4S3
• Molecular Weight: 999.73 g/mol
• Exact Mass: 998.32
• 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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
• InChI: InChI=1S/C28H29ClN4O2S.C25H26N4O2S2/c1-21-11-13-24(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;30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31);1-11,14-15,19,23H,12-13,16-18H2,(H,26,27)
• InChIKey: ZXUSWCYKFRSCAO-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.73
LogP ≤ 5	10.27
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-thiophen-2-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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 90759927) 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-thiophen-2-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-thiophen-2-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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1cccs1)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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is ZXUSWCYKFRSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S.C25H26N4O2S2/c1-21-11-13-24(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;30-33(31,25-11-6-14-32-25)28-16-21-9-4-5-10-24(21)29(17-22-15-26-19-27-22)23(18-28)13-12-20-7-2-1-3-8-20/h2-11,13,15-16,20,26H,12,14,17-19H2,1H3,(H,30,31);1-11,14-15,19,23H,12-13,16-18H2,(H,26,27).

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-thiophen-2-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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 999.73 g/mol, XLogP of 10.27, 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-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 90759927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).