7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H24F3N5O2S — CID 24734079

IUPAC7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCCN(Cc3ccc(C(F)(F)F)nc3)CC1)N2
InChIInChI=1S/C21H24F3N5O2S/c1-15-3-5-17-18(11-15)32(30,31)27-20(26-17)14-29-8-2-7-28(9-10-29)13-16-4-6-19(25-12-16)21(22,23)24/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,26,27)
InChIKeyYNWGSJYMRCCAIE-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.13
Rot. Bonds4

About 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734079) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734079
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCCN(Cc3ccc(C(F)(F)F)nc3)CC1)N2
InChIInChI=1S/C21H24F3N5O2S/c1-15-3-5-17-18(11-15)32(30,31)27-20(26-17)14-29-8-2-7-28(9-10-29)13-16-4-6-19(25-12-16)21(22,23)24/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,26,27)
InChIKeyYNWGSJYMRCCAIE-UHFFFAOYSA-N
XLogP3.13
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734079) is 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(CN1CCCN(Cc3ccc(C(F)(F)F)nc3)CC1)N2.
What is the InChIKey of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is YNWGSJYMRCCAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-15-3-5-17-18(11-15)32(30,31)27-20(26-17)14-29-8-2-7-28(9-10-29)13-16-4-6-19(25-12-16)21(22,23)24/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,26,27).
What are the key properties of 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 467.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).