8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C22H22ClF3N4O2S — CID 178123132

IUPAC8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2ccc(Cl)cc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O2S/c23-18-8-7-17-12-29(33(31,32)22(24,25)26)14-20(9-6-16-4-2-1-3-5-16)30(21(17)10-18)13-19-11-27-15-28-19/h1-5,7-8,10-11,15,20H,6,9,12-14H2,(H,27,28)
InChIKeyJGKORDVDYPRDGM-UHFFFAOYSA-N
MW498.96 g/mol
LogP4.74
Rot. Bonds6

About 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123132) has the molecular formula C22H22ClF3N4O2S and a molecular weight of 498.96 g/mol. Its IUPAC name is 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123132
Molecular FormulaC22H22ClF3N4O2S
Molecular Weight498.96 g/mol
Exact Mass498.11
IUPAC Name8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(N1Cc2ccc(Cl)cc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O2S/c23-18-8-7-17-12-29(33(31,32)22(24,25)26)14-20(9-6-16-4-2-1-3-5-16)30(21(17)10-18)13-19-11-27-15-28-19/h1-5,7-8,10-11,15,20H,6,9,12-14H2,(H,27,28)
InChIKeyJGKORDVDYPRDGM-UHFFFAOYSA-N
XLogP4.74
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-Bromo-3-(3-chloro-benzyl)-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10529689
7-Bromo-3-(2-chloro-benzyl)-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10529690
3-Benzyl-1-(3H-imidazol-4-ylmethyl)-4-methanesulfonyl-7-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10695790
4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11584008
4-(2,5-dichlorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11706553
4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265217
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265314
N-[(4-chlorophenyl)methylsulfamoyl]-6-(1H-imidazol-5-yl)hexan-1-amine
CID 9951297
N-[(4-chlorophenyl)methylsulfamoyl]-4-(1H-imidazol-5-yl)butan-1-amine
CID 44214148
3-chloro-4-[[1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]benzonitrile
CID 44265235
4-Chloro-N-(4-chloro-benzyl)-N-[4-(1H-imidazol-4-yl)-butyl]-benzenesulfonamide
CID 44308603
N-[(4-chlorophenyl)methylsulfamoyl]-10-(1H-imidazol-5-yl)decan-1-amine
CID 44335871

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123132) is 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(N1Cc2ccc(Cl)cc2N(Cc2cnc[nH]2)C(CCc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is JGKORDVDYPRDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S/c23-18-8-7-17-12-29(33(31,32)22(24,25)26)14-20(9-6-16-4-2-1-3-5-16)30(21(17)10-18)13-19-11-27-15-28-19/h1-5,7-8,10-11,15,20H,6,9,12-14H2,(H,27,28).
What are the key properties of 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 498.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).