3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H26N4O3S — CID 24734069

IUPAC3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1cccc(CN2CCCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1
InChIInChI=1S/C21H26N4O3S/c1-28-18-7-4-6-17(14-18)15-24-10-5-11-25(13-12-24)16-21-22-19-8-2-3-9-20(19)29(26,27)23-21/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,22,23)
InChIKeyZCWRFBIWCNQHMU-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.42
Rot. Bonds5

About 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734069) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734069
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1cccc(CN2CCCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1
InChIInChI=1S/C21H26N4O3S/c1-28-18-7-4-6-17(14-18)15-24-10-5-11-25(13-12-24)16-21-22-19-8-2-3-9-20(19)29(26,27)23-21/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,22,23)
InChIKeyZCWRFBIWCNQHMU-UHFFFAOYSA-N
XLogP2.42
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734069) is 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is COc1cccc(CN2CCCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1.
What is the InChIKey of 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ZCWRFBIWCNQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-28-18-7-4-6-17(14-18)15-24-10-5-11-25(13-12-24)16-21-22-19-8-2-3-9-20(19)29(26,27)23-21/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,22,23).
What are the key properties of 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 414.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).