4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C60H66Cl2N8O4S2 — CID 158359071

About 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 158359071) has the molecular formula C60H66Cl2N8O4S2 and a molecular weight of 1098.28 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 158359071
• Molecular Formula: C60H66Cl2N8O4S2
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1096.40
• IUPAC Name: 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1.Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
• InChI: InChI=1S/C32H38N4O2S.C28H28Cl2N4O2S/c1-24-30(34-23-33-24)22-36-28(17-14-25-10-6-5-7-11-25)21-35(20-26-12-8-9-13-31(26)36)39(37,38)29-18-15-27(16-19-29)32(2,3)4;1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h5-13,15-16,18-19,23,28H,14,17,20-22H2,1-4H3,(H,33,34);2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)
• InChIKey: GTGBEDOONUHRLE-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 158359071) is 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1.Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1.

What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is GTGBEDOONUHRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S.C28H28Cl2N4O2S/c1-24-30(34-23-33-24)22-36-28(17-14-25-10-6-5-7-11-25)21-35(20-26-12-8-9-13-31(26)36)39(37,38)29-18-15-27(16-19-29)32(2,3)4;1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h5-13,15-16,18-19,23,28H,14,17,20-22H2,1-4H3,(H,33,34);2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32).

What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1098.28 g/mol, XLogP of 12.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 158359071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).