4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine

C17H19FN2O2S — CID 155900818

IUPAC4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2N1C
InChIInChI=1S/C17H19FN2O2S/c1-13-11-20(12-14-5-3-4-6-17(14)19(13)2)23(21,22)16-9-7-15(18)8-10-16/h3-10,13H,11-12H2,1-2H3
InChIKeyVPMLBSNIVFHQQF-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.85
Rot. Bonds2

About 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine

4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 155900818) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID155900818
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2N1C
InChIInChI=1S/C17H19FN2O2S/c1-13-11-20(12-14-5-3-4-6-17(14)19(13)2)23(21,22)16-9-7-15(18)8-10-16/h3-10,13H,11-12H2,1-2H3
InChIKeyVPMLBSNIVFHQQF-UHFFFAOYSA-N
XLogP2.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 155900818) is 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine is CC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2N1C.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VPMLBSNIVFHQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-13-11-20(12-14-5-3-4-6-17(14)19(13)2)23(21,22)16-9-7-15(18)8-10-16/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine?
4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 334.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-1,2-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 155900818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).