7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C21H22BrClN4O2S — CID 57268884

IUPAC7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2ncc[nH]2)CC1Cc1cccc(Cl)c1
InChIInChI=1S/C21H22BrClN4O2S/c1-30(28,29)27-12-16-11-17(22)5-6-20(16)26(14-21-24-7-8-25-21)13-19(27)10-15-3-2-4-18(23)9-15/h2-9,11,19H,10,12-14H2,1H3,(H,24,25)
InChIKeyJMMUDZLULNKSHN-UHFFFAOYSA-N
MW509.86 g/mol
LogP4.22
Rot. Bonds5

About 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 57268884) has the molecular formula C21H22BrClN4O2S and a molecular weight of 509.86 g/mol. Its IUPAC name is 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID57268884
Molecular FormulaC21H22BrClN4O2S
Molecular Weight509.86 g/mol
Exact Mass508.03
IUPAC Name7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2ncc[nH]2)CC1Cc1cccc(Cl)c1
InChIInChI=1S/C21H22BrClN4O2S/c1-30(28,29)27-12-16-11-17(22)5-6-20(16)26(14-21-24-7-8-25-21)13-19(27)10-15-3-2-4-18(23)9-15/h2-9,11,19H,10,12-14H2,1H3,(H,24,25)
InChIKeyJMMUDZLULNKSHN-UHFFFAOYSA-N
XLogP4.22
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzyl-7-bromo-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 9804961
7-Bromo-3-(3-chloro-benzyl)-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10529689
7-Bromo-3-(2-chloro-benzyl)-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10529690
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 10552504
(3S)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 10624371
7-Bromo-3-cyclohexylmethyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10648442
7-Bromo-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-3-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10743633
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422798
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 54353663
(3R)-3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 162332121
7-chloro-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123267
(2S)-7-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123271

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 57268884) is 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2ncc[nH]2)CC1Cc1cccc(Cl)c1.
What is the InChIKey of 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is JMMUDZLULNKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O2S/c1-30(28,29)27-12-16-11-17(22)5-6-20(16)26(14-21-24-7-8-25-21)13-19(27)10-15-3-2-4-18(23)9-15/h2-9,11,19H,10,12-14H2,1H3,(H,24,25).
What are the key properties of 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 509.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 57268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).