4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde

C58H63Cl4N7O5S2 — CID 158582668

IUPAC4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde
SMILESC.Cc1[nH]cnc1C=O.Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1.O=S(=O)(c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2CC(CCC2=CCCC=C2)C1
InChIInChI=1S/C28H28Cl2N4O2S.C24H25Cl2NO2S.C5H6N2O.CH4/c1-20-27(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;25-23-13-12-22(15-24(23)26)30(28,29)27-16-19(11-10-18-6-2-1-3-7-18)14-20-8-4-5-9-21(20)17-27;1-4-5(2-8)7-3-6-4;/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32);2,4-9,12-13,15,19H,1,3,10-11,14,16-17H2;2-3H,1H3,(H,6,7);1H4
InChIKeyHTLFMJUJDBXDFV-UHFFFAOYSA-N
MW1144.13 g/mol
LogP13.82
Rot. Bonds13

About 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde

4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde (PubChem CID 158582668) has the molecular formula C58H63Cl4N7O5S2 and a molecular weight of 1144.13 g/mol. Its IUPAC name is 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde
PubChem CID158582668
Molecular FormulaC58H63Cl4N7O5S2
Molecular Weight1144.13 g/mol
Exact Mass1141.31
IUPAC Name4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde
SMILESC.Cc1[nH]cnc1C=O.Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1.O=S(=O)(c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2CC(CCC2=CCCC=C2)C1
InChIInChI=1S/C28H28Cl2N4O2S.C24H25Cl2NO2S.C5H6N2O.CH4/c1-20-27(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;25-23-13-12-22(15-24(23)26)30(28,29)27-16-19(11-10-18-6-2-1-3-7-18)14-20-8-4-5-9-21(20)17-27;1-4-5(2-8)7-3-6-4;/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32);2,4-9,12-13,15,19H,1,3,10-11,14,16-17H2;2-3H,1H3,(H,6,7);1H4
InChIKeyHTLFMJUJDBXDFV-UHFFFAOYSA-N
XLogP13.82
TPSA152.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.13
LogP ≤ 513.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde with MolForge

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Related Compounds

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
4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;5-methyl-1H-imidazole-4-carbaldehyde
CID 160040350

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde?
The IUPAC name of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde (CID 158582668) is 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde is C.Cc1[nH]cnc1C=O.Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1.O=S(=O)(c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2CC(CCC2=CCCC=C2)C1.
What is the InChIKey of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde?
The InChIKey is HTLFMJUJDBXDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2S.C24H25Cl2NO2S.C5H6N2O.CH4/c1-20-27(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;25-23-13-12-22(15-24(23)26)30(28,29)27-16-19(11-10-18-6-2-1-3-7-18)14-20-8-4-5-9-21(20)17-27;1-4-5(2-8)7-3-6-4;/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32);2,4-9,12-13,15,19H,1,3,10-11,14,16-17H2;2-3H,1H3,(H,6,7);1H4.
What are the key properties of 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde?
4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde has a molecular weight of 1144.13 g/mol, XLogP of 13.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexa-1,5-dien-1-ylethyl)-2-(3,4-dichlorophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine;4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;methane;5-methyl-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 158582668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).