2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine

C19H18F4N2O2S — CID 44527437

IUPAC2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCCC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C19H18F4N2O2S/c1-13-5-10-16(20)12-18(13)28(26,27)25-11-3-2-4-17(24-25)14-6-8-15(9-7-14)19(21,22)23/h5-10,12H,2-4,11H2,1H3
InChIKeyIROSOESICNKRQI-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.73
Rot. Bonds3

About 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine

2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine (PubChem CID 44527437) has the molecular formula C19H18F4N2O2S and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine
PubChem CID44527437
Molecular FormulaC19H18F4N2O2S
Molecular Weight414.42 g/mol
Exact Mass414.10
IUPAC Name2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCCC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C19H18F4N2O2S/c1-13-5-10-16(20)12-18(13)28(26,27)25-11-3-2-4-17(24-25)14-6-8-15(9-7-14)19(21,22)23/h5-10,12H,2-4,11H2,1H3
InChIKeyIROSOESICNKRQI-UHFFFAOYSA-N
XLogP4.73
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine (CID 44527437) is 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine is Cc1ccc(F)cc1S(=O)(=O)N1CCCCC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine?
The InChIKey is IROSOESICNKRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O2S/c1-13-5-10-16(20)12-18(13)28(26,27)25-11-3-2-4-17(24-25)14-6-8-15(9-7-14)19(21,22)23/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine?
2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine has a molecular weight of 414.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydrodiazepine is sourced from PubChem (CID 44527437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).