[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C19H22N4O5S2 — CID 23939797

IUPAC[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(S(=O)(=O)c3cccc4nsnc34)CC2)o1
InChIInChI=1S/C19H22N4O5S2/c1-14(24)27-13-16-7-6-15(28-16)12-22-8-3-9-23(11-10-22)30(25,26)18-5-2-4-17-19(18)21-29-20-17/h2,4-7H,3,8-13H2,1H3
InChIKeyYOPOEPSNMVRUGT-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.24
Rot. Bonds6

About [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 23939797) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID23939797
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(S(=O)(=O)c3cccc4nsnc34)CC2)o1
InChIInChI=1S/C19H22N4O5S2/c1-14(24)27-13-16-7-6-15(28-16)12-22-8-3-9-23(11-10-22)30(25,26)18-5-2-4-17-19(18)21-29-20-17/h2,4-7H,3,8-13H2,1H3
InChIKeyYOPOEPSNMVRUGT-UHFFFAOYSA-N
XLogP2.24
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate with MolForge

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Related Compounds

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22207937
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 22109627
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145484
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55355730
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 134161234
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 23939797) is [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(S(=O)(=O)c3cccc4nsnc34)CC2)o1.
What is the InChIKey of [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is YOPOEPSNMVRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-14(24)27-13-16-7-6-15(28-16)12-22-8-3-9-23(11-10-22)30(25,26)18-5-2-4-17-19(18)21-29-20-17/h2,4-7H,3,8-13H2,1H3.
What are the key properties of [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 450.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 23939797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).