3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C22H28N4O4S2 — CID 24734055

IUPAC3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCCN(CCS(=O)(=O)c3ccccc3)CC1)N2
InChIInChI=1S/C22H28N4O4S2/c1-18-8-9-20-21(16-18)32(29,30)24-22(23-20)17-26-11-5-10-25(12-13-26)14-15-31(27,28)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,23,24)
InChIKeyIJDXJXJLAGATIW-UHFFFAOYSA-N
MW476.62 g/mol
LogP1.99
Rot. Bonds6

About 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734055) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734055
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(CN1CCCN(CCS(=O)(=O)c3ccccc3)CC1)N2
InChIInChI=1S/C22H28N4O4S2/c1-18-8-9-20-21(16-18)32(29,30)24-22(23-20)17-26-11-5-10-25(12-13-26)14-15-31(27,28)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,23,24)
InChIKeyIJDXJXJLAGATIW-UHFFFAOYSA-N
XLogP1.99
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734076
3-[(4-benzyl-1,4-diazepan-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24733795
1-benzyl-N-cyclopropyl-N-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidin-4-amine
CID 24733806
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
3-[[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734069
7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 24734468
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 24733947
1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 37384440
(3S)-1-[2-(benzenesulfonyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)piperidine
CID 96514152
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421
1-[2-(benzenesulfonyl)ethyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 39746579
4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
CID 26357535

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734055) is 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(CN1CCCN(CCS(=O)(=O)c3ccccc3)CC1)N2.
What is the InChIKey of 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is IJDXJXJLAGATIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-18-8-9-20-21(16-18)32(29,30)24-22(23-20)17-26-11-5-10-25(12-13-26)14-15-31(27,28)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,23,24).
What are the key properties of 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 476.62 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).