3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide

C21H25BrN6O2S — CID 142177309

IUPAC3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
SMILESCN(N)S(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C21H25BrN6O2S/c1-26(23)31(29,30)28-12-17-10-18(22)7-8-21(17)27(13-19-11-24-15-25-19)14-20(28)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14,23H2,1H3,(H,24,25)
InChIKeyBLOQTBWRJFXENI-UHFFFAOYSA-N
MW505.44 g/mol
LogP2.66
Rot. Bonds6

About 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide

3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide (PubChem CID 142177309) has the molecular formula C21H25BrN6O2S and a molecular weight of 505.44 g/mol. Its IUPAC name is 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide.

Molecular Properties

Compound Name3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
PubChem CID142177309
Molecular FormulaC21H25BrN6O2S
Molecular Weight505.44 g/mol
Exact Mass504.09
IUPAC Name3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
SMILESCN(N)S(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C21H25BrN6O2S/c1-26(23)31(29,30)28-12-17-10-18(22)7-8-21(17)27(13-19-11-24-15-25-19)14-20(28)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14,23H2,1H3,(H,24,25)
InChIKeyBLOQTBWRJFXENI-UHFFFAOYSA-N
XLogP2.66
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
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-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 159141014
(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
4-[2-[[3-benzyl-7-chloro-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]ethyl]morpholine
CID 18422854
6-bromo-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-amine
CID 18177091
1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
CID 18422740

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide?
The IUPAC name of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide (CID 142177309) is 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide.
What is the SMILES notation for 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide?
The canonical SMILES for 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide is CN(N)S(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide?
The InChIKey is BLOQTBWRJFXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O2S/c1-26(23)31(29,30)28-12-17-10-18(22)7-8-21(17)27(13-19-11-24-15-25-19)14-20(28)9-16-5-3-2-4-6-16/h2-8,10-11,15,20H,9,12-14,23H2,1H3,(H,24,25).
What are the key properties of 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide?
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide has a molecular weight of 505.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide is sourced from PubChem (CID 142177309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).