(2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C28H28Cl2N4O2S — CID 178123821

IUPAC(2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C[C@H]1CCc1ccccc1
InChIInChI=1S/C28H28Cl2N4O2S/c1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyATCZOHKTHRESBW-HSZRJFAPSA-N
MW555.53 g/mol
LogP6.24
Rot. Bonds7

About (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123821) has the molecular formula C28H28Cl2N4O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123821
Molecular FormulaC28H28Cl2N4O2S
Molecular Weight555.53 g/mol
Exact Mass554.13
IUPAC Name(2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C[C@H]1CCc1ccccc1
InChIInChI=1S/C28H28Cl2N4O2S/c1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyATCZOHKTHRESBW-HSZRJFAPSA-N
XLogP6.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Related Compounds

4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 10391432
4-(4-tert-Butyl-benzenesulfonyl)-1-(3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 10392194
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-(3,4-Dichloro-benzenesulfonyl)-1-(5-methyl-3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 44265173
4-(4-tert-Butyl-benzenesulfonyl)-1-(5-methyl-3H-imidazol-4-ylmethyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 44265213
4-(benzenesulfonyl)-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265217
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-[[1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]benzonitrile
CID 44265262
4-Chloro-N-(4-chloro-benzyl)-N-[4-(1H-imidazol-4-yl)-butyl]-benzenesulfonamide
CID 44308603
4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11684809
4-benzylsulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 44265340

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123821) is (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C[C@H]1CCc1ccccc1.
What is the InChIKey of (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is ATCZOHKTHRESBW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2S/c1-20-27(32-19-31-20)18-34-23(12-11-21-7-3-2-4-8-21)17-33(16-22-9-5-6-10-28(22)34)37(35,36)24-13-14-25(29)26(30)15-24/h2-10,13-15,19,23H,11-12,16-18H2,1H3,(H,31,32)/t23-/m1/s1.
What are the key properties of (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 555.53 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,4-dichlorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).