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

C28H29FN4O2S — CID 10391432

IUPAC4-(4-fluorophenyl)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(F)cc2)CC1CCc1ccccc1
InChIInChI=1S/C28H29FN4O2S/c1-21-27(31-20-30-21)19-33-25(14-11-22-7-3-2-4-8-22)18-32(17-23-9-5-6-10-28(23)33)36(34,35)26-15-12-24(29)13-16-26/h2-10,12-13,15-16,20,25H,11,14,17-19H2,1H3,(H,30,31)
InChIKeyOOQMUYRDXKMWLS-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.07
Rot. Bonds7

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

4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10391432) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10391432
Molecular FormulaC28H29FN4O2S
Molecular Weight504.63 g/mol
Exact Mass504.20
IUPAC Name4-(4-fluorophenyl)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(F)cc2)CC1CCc1ccccc1
InChIInChI=1S/C28H29FN4O2S/c1-21-27(31-20-30-21)19-33-25(14-11-22-7-3-2-4-8-22)18-32(17-23-9-5-6-10-28(23)33)36(34,35)26-15-12-24(29)13-16-26/h2-10,12-13,15-16,20,25H,11,14,17-19H2,1H3,(H,30,31)
InChIKeyOOQMUYRDXKMWLS-UHFFFAOYSA-N
XLogP5.07
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 10391432) is 4-(4-fluorophenyl)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 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(4-fluorophenyl)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(F)cc2)CC1CCc1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is OOQMUYRDXKMWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c1-21-27(31-20-30-21)19-33-25(14-11-22-7-3-2-4-8-22)18-32(17-23-9-5-6-10-28(23)33)36(34,35)26-15-12-24(29)13-16-26/h2-10,12-13,15-16,20,25H,11,14,17-19H2,1H3,(H,30,31).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 504.63 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10391432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).