3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

C27H28N4O2S — CID 10695790

IUPAC3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-34(32,33)31-17-24-15-23(22-10-6-3-7-11-22)12-13-27(24)30(18-25-16-28-20-29-25)19-26(31)14-21-8-4-2-5-9-21/h2-13,15-16,20,26H,14,17-19H2,1H3,(H,28,29)
InChIKeyBWBARWMGJYTEDQ-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.47
Rot. Bonds6

About 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine

3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10695790) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10695790
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-34(32,33)31-17-24-15-23(22-10-6-3-7-11-22)12-13-27(24)30(18-25-16-28-20-29-25)19-26(31)14-21-8-4-2-5-9-21/h2-13,15-16,20,26H,14,17-19H2,1H3,(H,28,29)
InChIKeyBWBARWMGJYTEDQ-UHFFFAOYSA-N
XLogP4.47
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10695790) is 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is BWBARWMGJYTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-34(32,33)31-17-24-15-23(22-10-6-3-7-11-22)12-13-27(24)30(18-25-16-28-20-29-25)19-26(31)14-21-8-4-2-5-9-21/h2-13,15-16,20,26H,14,17-19H2,1H3,(H,28,29).
What are the key properties of 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine?
3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 472.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10695790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).