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

C21H22BrClN4O2S — CID 57119669

IUPAC7-bromo-3-[(2-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)CC1Cc1ccccc1Cl
InChIInChI=1S/C21H22BrClN4O2S/c1-30(28,29)27-12-16-10-17(22)6-7-20(16)26(14-21-24-8-9-25-21)13-18(27)11-15-4-2-3-5-19(15)23/h2-10,18H,11-14H2,1H3,(H,24,25)
InChIKeyUXBAOHRBIZPQOK-UHFFFAOYSA-N
MW509.86 g/mol
LogP4.22
Rot. Bonds5

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

7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 57119669) has the molecular formula C21H22BrClN4O2S and a molecular weight of 509.86 g/mol. Its IUPAC name is 7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID57119669
Molecular FormulaC21H22BrClN4O2S
Molecular Weight509.86 g/mol
Exact Mass508.03
IUPAC Name7-bromo-3-[(2-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)CC1Cc1ccccc1Cl
InChIInChI=1S/C21H22BrClN4O2S/c1-30(28,29)27-12-16-10-17(22)6-7-20(16)26(14-21-24-8-9-25-21)13-18(27)11-15-4-2-3-5-19(15)23/h2-10,18H,11-14H2,1H3,(H,24,25)
InChIKeyUXBAOHRBIZPQOK-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

7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57268884
(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 159141014
4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422511
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
2-[(3R)-3-benzyl-7-bromo-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-2-(1H-imidazol-5-yl)-N,N-dimethylethanamine
CID 54252166
(3R)-3-benzyl-7-bromo-4-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
CID 139823627
(3R)-3-benzyl-1-[2-(4-cyanophenyl)-1-(1H-imidazol-2-yl)ethyl]-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54059916
4-chloro-3-(1H-imidazol-2-ylmethyl)-1-methylsulfonylindole
CID 22262939
(3R)-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;trihydrochloride
CID 139823591
1-(1H-imidazol-2-ylmethyl)-4-phenylpyrrolidin-2-one
CID 67327221
7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 10548473

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 57119669) is 7-bromo-3-[(2-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-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-3-[(2-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)CC1Cc1ccccc1Cl.
What is the InChIKey of 7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is UXBAOHRBIZPQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O2S/c1-30(28,29)27-12-16-10-17(22)6-7-20(16)26(14-21-24-8-9-25-21)13-18(27)11-15-4-2-3-5-19(15)23/h2-10,18H,11-14H2,1H3,(H,24,25).
What are the key properties of 7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
7-bromo-3-[(2-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-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 57119669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).