azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone

C21H22F3N3O3S — CID 92876245

IUPACazepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1)N1CCCCCC1
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)16-9-10-18-17(13-16)25-19(26-31(18,29)30)14-5-7-15(8-6-14)20(28)27-11-3-1-2-4-12-27/h5-10,13,19,25-26H,1-4,11-12H2/t19-/m0/s1
InChIKeyCWXQYNOVUOVTJW-IBGZPJMESA-N
MW453.49 g/mol
LogP4.12
Rot. Bonds2

About azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone

azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone (PubChem CID 92876245) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
PubChem CID92876245
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Nameazepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1)N1CCCCCC1
InChIInChI=1S/C21H22F3N3O3S/c22-21(23,24)16-9-10-18-17(13-16)25-19(26-31(18,29)30)14-5-7-15(8-6-14)20(28)27-11-3-1-2-4-12-27/h5-10,13,19,25-26H,1-4,11-12H2/t19-/m0/s1
InChIKeyCWXQYNOVUOVTJW-IBGZPJMESA-N
XLogP4.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone with MolForge

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Related Compounds

propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852
(4-cyclohexylpiperazin-1-yl)-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876182
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 98337367
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46355301
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074153
[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074154
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone (CID 92876245) is azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone is O=C(c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The InChIKey is CWXQYNOVUOVTJW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c22-21(23,24)16-9-10-18-17(13-16)25-19(26-31(18,29)30)14-5-7-15(8-6-14)20(28)27-11-3-1-2-4-12-27/h5-10,13,19,25-26H,1-4,11-12H2/t19-/m0/s1.
What are the key properties of azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone has a molecular weight of 453.49 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone is sourced from PubChem (CID 92876245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).