4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

C27H25N5O2S — CID 18422511

IUPAC4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C(Cc1ccccc1)CN2Cc1ncc[nH]1
InChIInChI=1S/C27H25N5O2S/c28-17-22-11-12-26-23(15-22)18-32(35(33,34)25-9-5-2-6-10-25)24(16-21-7-3-1-4-8-21)19-31(26)20-27-29-13-14-30-27/h1-15,24H,16,18-20H2,(H,29,30)
InChIKeyVILRBCYTSWVUJO-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.10
Rot. Bonds6

About 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (PubChem CID 18422511) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
PubChem CID18422511
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C(Cc1ccccc1)CN2Cc1ncc[nH]1
InChIInChI=1S/C27H25N5O2S/c28-17-22-11-12-26-23(15-22)18-32(35(33,34)25-9-5-2-6-10-25)24(16-21-7-3-1-4-8-21)19-31(26)20-27-29-13-14-30-27/h1-15,24H,16,18-20H2,(H,29,30)
InChIKeyVILRBCYTSWVUJO-UHFFFAOYSA-N
XLogP4.10
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;dihydrochloride
CID 131723522
(3R)-3-benzyl-4-(4-hydrazinylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 142177491
(3R)-4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-5-ylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54230192
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-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
(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
(3S)-4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-3-[(1S)-1-phenylethyl]-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 23383326
7-bromo-3-[(2-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 57119669
N-[2-[(3R)-3-benzyl-7-cyano-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 10143751
(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
3-benzyl-1-[1-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422449
1-(1H-imidazol-5-ylmethyl)-3-(thiophen-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 18422592

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile (CID 18422511) is 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is N#Cc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C(Cc1ccccc1)CN2Cc1ncc[nH]1.
What is the InChIKey of 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is VILRBCYTSWVUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c28-17-22-11-12-26-23(15-22)18-32(35(33,34)25-9-5-2-6-10-25)24(16-21-7-3-1-4-8-21)19-31(26)20-27-29-13-14-30-27/h1-15,24H,16,18-20H2,(H,29,30).
What are the key properties of 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile?
4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 483.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 18422511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).