1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C50H56N8O4S2 — CID 91450825

IUPAC1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30N4O2S.C22H26N4O2S/c1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23;1-29(27,28)25-14-19-9-5-6-10-22(19)26(15-20-13-23-17-24-20)21(16-25)12-11-18-7-3-2-4-8-18/h2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30);2-10,13,17,21H,11-12,14-16H2,1H3,(H,23,24)
InChIKeyUAIQKBZYLCIIPR-UHFFFAOYSA-N
MW897.18 g/mol
LogP8.12
Rot. Bonds13

About 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 91450825) has the molecular formula C50H56N8O4S2 and a molecular weight of 897.18 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID91450825
Molecular FormulaC50H56N8O4S2
Molecular Weight897.18 g/mol
Exact Mass896.39
IUPAC Name1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30N4O2S.C22H26N4O2S/c1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23;1-29(27,28)25-14-19-9-5-6-10-22(19)26(15-20-13-23-17-24-20)21(16-25)12-11-18-7-3-2-4-8-18/h2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30);2-10,13,17,21H,11-12,14-16H2,1H3,(H,23,24)
InChIKeyUAIQKBZYLCIIPR-UHFFFAOYSA-N
XLogP8.12
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.18
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

4-Benzenesulfonyl-3-benzyl-1-(3H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 10050983
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10392194
4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11584008
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 11605384
4-(4-tert-Butyl-benzenesulfonyl)-1-(5-methyl-3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 44265213
4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265217
[3-(3,4-Dihydro-2H-quinoline-1-sulfonyl)-phenyl]-bis-(3H-imidazol-4-ylmethyl)-amine
CID 10072355
1-(1H-imidazol-5-ylmethyl)-4-(3-nitrophenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265228
4-[[1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]benzonitrile
CID 44265262
1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265273
4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11684809

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 91450825) is 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1.Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)C(CCc3ccccc3)C2)cc1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is UAIQKBZYLCIIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S.C22H26N4O2S/c1-22-11-15-27(16-12-22)35(33,34)31-18-24-9-5-6-10-28(24)32(19-25-17-29-21-30-25)26(20-31)14-13-23-7-3-2-4-8-23;1-29(27,28)25-14-19-9-5-6-10-22(19)26(15-20-13-23-17-24-20)21(16-25)12-11-18-7-3-2-4-8-18/h2-12,15-17,21,26H,13-14,18-20H2,1H3,(H,29,30);2-10,13,17,21H,11-12,14-16H2,1H3,(H,23,24).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 897.18 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-4-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine;1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 91450825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).