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

C24H30BrN5O2S — CID 54252166

IUPAC2-[(3R)-3-benzyl-7-bromo-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-2-(1H-imidazol-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CC(c1cnc[nH]1)N1C[C@@H](Cc2ccccc2)N(S(C)(=O)=O)Cc2cc(Br)ccc21
InChIInChI=1S/C24H30BrN5O2S/c1-28(2)16-24(22-13-26-17-27-22)29-15-21(11-18-7-5-4-6-8-18)30(33(3,31)32)14-19-12-20(25)9-10-23(19)29/h4-10,12-13,17,21,24H,11,14-16H2,1-3H3,(H,26,27)/t21-,24?/m1/s1
InChIKeyQXNIXPAYVXHHKN-CILPGNKCSA-N
MW532.51 g/mol
LogP3.67
Rot. Bonds7

About 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

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 (PubChem CID 54252166) has the molecular formula C24H30BrN5O2S and a molecular weight of 532.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-7-bromo-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-2-(1H-imidazol-5-yl)-N,N-dimethylethanamine
PubChem CID54252166
Molecular FormulaC24H30BrN5O2S
Molecular Weight532.51 g/mol
Exact Mass531.13
IUPAC Name2-[(3R)-3-benzyl-7-bromo-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-2-(1H-imidazol-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CC(c1cnc[nH]1)N1C[C@@H](Cc2ccccc2)N(S(C)(=O)=O)Cc2cc(Br)ccc21
InChIInChI=1S/C24H30BrN5O2S/c1-28(2)16-24(22-13-26-17-27-22)29-15-21(11-18-7-5-4-6-8-18)30(33(3,31)32)14-19-12-20(25)9-10-23(19)29/h4-10,12-13,17,21,24H,11,14-16H2,1-3H3,(H,26,27)/t21-,24?/m1/s1
InChIKeyQXNIXPAYVXHHKN-CILPGNKCSA-N
XLogP3.67
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 159141014
3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
(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
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
CID 102010810
(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
7-bromo-3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57268884
3-benzyl-1-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonyl-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 18422607
7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57119669
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54230192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC(c1cnc[nH]1)N1C[C@@H](Cc2ccccc2)N(S(C)(=O)=O)Cc2cc(Br)ccc21.
What is the InChIKey of 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?
The InChIKey is QXNIXPAYVXHHKN-CILPGNKCSA-N. The full InChI is InChI=1S/C24H30BrN5O2S/c1-28(2)16-24(22-13-26-17-27-22)29-15-21(11-18-7-5-4-6-8-18)30(33(3,31)32)14-19-12-20(25)9-10-23(19)29/h4-10,12-13,17,21,24H,11,14-16H2,1-3H3,(H,26,27)/t21-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54252166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).