7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C16H16BrFN2O2S — CID 70660085

IUPAC7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1CCN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C16H16BrFN2O2S/c1-19-8-9-20(11-12-2-5-14(18)6-3-12)23(21,22)16-7-4-13(17)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyUMFUXQYBGNOJPX-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.23
Rot. Bonds2

About 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 70660085) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID70660085
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1CCN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C16H16BrFN2O2S/c1-19-8-9-20(11-12-2-5-14(18)6-3-12)23(21,22)16-7-4-13(17)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyUMFUXQYBGNOJPX-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide with MolForge

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Related Compounds

6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
CID 84644770
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CID 177445095
7-bromo-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 58477873
2-[(4-fluorophenyl)methyl]thiazinane 1,1-dioxide
CID 82130195
2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 46341827
3-amino-6-bromo-1-[(4-fluorophenyl)methyl]-3H-indol-2-one
CID 43255296
6-bromo-4-methyl-1-(pyridin-4-ylmethyl)-3H-quinoxalin-2-one
CID 117006871
7-bromo-1-[(4-fluorophenyl)methyl]-2-methoxy-4-methyl-4H-quinoline-3-carboxylic acid
CID 123878275
(2,4-dibromophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 155541603
6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol
CID 176882958
1-[(4-bromophenyl)methyl]-6-fluoro-2,3-dihydroindole
CID 103501587
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 70660085) is 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1CCN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is UMFUXQYBGNOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c1-19-8-9-20(11-12-2-5-14(18)6-3-12)23(21,22)16-7-4-13(17)10-15(16)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 399.29 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 70660085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).