4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C84H88ClFN12O6S3 — CID 157278656

About 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 157278656) has the molecular formula C84H88ClFN12O6S3 and a molecular weight of 1512.36 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 157278656
• Molecular Formula: C84H88ClFN12O6S3
• Molecular Weight: 1512.36 g/mol
• Exact Mass: 1510.58
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1cc(C)c(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)c(C)c1.O=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1
• InChI: InChI=1S/C30H34N4O2S.C27H27ClN4O2S.C27H27FN4O2S/c1-22-15-23(2)30(24(3)16-22)37(35,36)33-18-26-11-7-8-12-29(26)34(19-27-17-31-21-32-27)28(20-33)14-13-25-9-5-4-6-10-25;2*28-23-11-14-26(15-12-23)35(33,34)31-17-22-8-4-5-9-27(22)32(18-24-16-29-20-30-24)25(19-31)13-10-21-6-2-1-3-7-21/h4-12,15-17,21,28H,13-14,18-20H2,1-3H3,(H,31,32);2*1-9,11-12,14-16,20,25H,10,13,17-19H2,(H,29,30)
• InChIKey: AZKBPBXOKMRCSV-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 207.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.36
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 157278656) is 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1cc(C)c(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)c(C)c1.O=S(=O)(c1ccc(Cl)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is AZKBPBXOKMRCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S.C27H27ClN4O2S.C27H27FN4O2S/c1-22-15-23(2)30(24(3)16-22)37(35,36)33-18-26-11-7-8-12-29(26)34(19-27-17-31-21-32-27)28(20-33)14-13-25-9-5-4-6-10-25;2*28-23-11-14-26(15-12-23)35(33,34)31-17-22-8-4-5-9-27(22)32(18-24-16-29-20-30-24)25(19-31)13-10-21-6-2-1-3-7-21/h4-12,15-17,21,28H,13-14,18-20H2,1-3H3,(H,31,32);2*1-9,11-12,14-16,20,25H,10,13,17-19H2,(H,29,30).

What are the key properties of 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1512.36 g/mol, XLogP of 15.58, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(4-fluorophenyl)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-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 157278656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).