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

C28H29FN4O2S — CID 11684809

IUPAC4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)[nH]1
InChIInChI=1S/C28H29FN4O2S/c1-21-30-17-25(31-21)19-33-26(14-11-22-7-3-2-4-8-22)20-32(18-23-9-5-6-10-28(23)33)36(34,35)27-15-12-24(29)13-16-27/h2-10,12-13,15-17,26H,11,14,18-20H2,1H3,(H,30,31)
InChIKeyQIBQNJKMUJGWIQ-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.07
Rot. Bonds7

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

4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 11684809) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID11684809
Molecular FormulaC28H29FN4O2S
Molecular Weight504.63 g/mol
Exact Mass504.20
IUPAC Name4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1ncc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)[nH]1
InChIInChI=1S/C28H29FN4O2S/c1-21-30-17-25(31-21)19-33-26(14-11-22-7-3-2-4-8-22)20-32(18-23-9-5-6-10-28(23)33)36(34,35)27-15-12-24(29)13-16-27/h2-10,12-13,15-17,26H,11,14,18-20H2,1H3,(H,30,31)
InChIKeyQIBQNJKMUJGWIQ-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-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 11684809) is 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ncc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is QIBQNJKMUJGWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c1-21-30-17-25(31-21)19-33-26(14-11-22-7-3-2-4-8-22)20-32(18-23-9-5-6-10-28(23)33)36(34,35)27-15-12-24(29)13-16-27/h2-10,12-13,15-17,26H,11,14,18-20H2,1H3,(H,30,31).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-(4-fluorophenyl)sulfonyl-1-[(2-methyl-1H-imidazol-5-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-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 11684809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).