N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide

C22H24BrN5O3S — CID 102010810

IUPACN-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C22H24BrN5O3S/c1-32(30,31)28-12-17-9-18(23)7-8-21(17)27(13-19-10-24-15-26-19)14-20(28)11-25-22(29)16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,26)(H,25,29)/t20-/m0/s1
InChIKeyTYIREKPLERMDCV-FQEVSTJZSA-N
MW518.44 g/mol
LogP2.75
Rot. Bonds6

About N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide

N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide (PubChem CID 102010810) has the molecular formula C22H24BrN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
PubChem CID102010810
Molecular FormulaC22H24BrN5O3S
Molecular Weight518.44 g/mol
Exact Mass517.08
IUPAC NameN-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C22H24BrN5O3S/c1-32(30,31)28-12-17-9-18(23)7-8-21(17)27(13-19-10-24-15-26-19)14-20(28)11-25-22(29)16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,26)(H,25,29)/t20-/m0/s1
InChIKeyTYIREKPLERMDCV-FQEVSTJZSA-N
XLogP2.75
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
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-(2-imidazol-1-ylethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;dihydrochloride
CID 139823627
(3R)-3-benzyl-7-bromo-4-methylsulfonyl-1-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine;hydrochloride
CID 159141014
6-bromo-1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-3-amine
CID 18177091
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
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
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
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683
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-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide (CID 102010810) is N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1CNC(=O)c1ccccc1.
What is the InChIKey of N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
The InChIKey is TYIREKPLERMDCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24BrN5O3S/c1-32(30,31)28-12-17-9-18(23)7-8-21(17)27(13-19-10-24-15-26-19)14-20(28)11-25-22(29)16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,26)(H,25,29)/t20-/m0/s1.
What are the key properties of N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide has a molecular weight of 518.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 102010810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).