1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H17FN2O2S — CID 119975214

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCNCc2ccccc21
InChIInChI=1S/C16H17FN2O2S/c17-15-7-5-13(6-8-15)12-22(20,21)19-10-9-18-11-14-3-1-2-4-16(14)19/h1-8,18H,9-12H2
InChIKeyZPJUWDRMKSKXNP-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.27
Rot. Bonds3

About 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 119975214) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID119975214
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCNCc2ccccc21
InChIInChI=1S/C16H17FN2O2S/c17-15-7-5-13(6-8-15)12-22(20,21)19-10-9-18-11-14-3-1-2-4-16(14)19/h1-8,18H,9-12H2
InChIKeyZPJUWDRMKSKXNP-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 119975214) is 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is O=S(=O)(Cc1ccc(F)cc1)N1CCNCc2ccccc21.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ZPJUWDRMKSKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c17-15-7-5-13(6-8-15)12-22(20,21)19-10-9-18-11-14-3-1-2-4-16(14)19/h1-8,18H,9-12H2.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 320.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 119975214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).