methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate

C12H13ClN2O4S2 — CID 16803425

IUPACmethyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
SMILESCCC(SC1=NS(=O)(=O)c2cc(Cl)ccc2N1)C(=O)OC
InChIInChI=1S/C12H13ClN2O4S2/c1-3-9(11(16)19-2)20-12-14-8-5-4-7(13)6-10(8)21(17,18)15-12/h4-6,9H,3H2,1-2H3,(H,14,15)
InChIKeyZUNAKHHSMDYXOV-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.49
Rot. Bonds3

About methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate

methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate (PubChem CID 16803425) has the molecular formula C12H13ClN2O4S2 and a molecular weight of 348.83 g/mol. Its IUPAC name is methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
PubChem CID16803425
Molecular FormulaC12H13ClN2O4S2
Molecular Weight348.83 g/mol
Exact Mass348.00
IUPAC Namemethyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
SMILESCCC(SC1=NS(=O)(=O)c2cc(Cl)ccc2N1)C(=O)OC
InChIInChI=1S/C12H13ClN2O4S2/c1-3-9(11(16)19-2)20-12-14-8-5-4-7(13)6-10(8)21(17,18)15-12/h4-6,9H,3H2,1-2H3,(H,14,15)
InChIKeyZUNAKHHSMDYXOV-UHFFFAOYSA-N
XLogP2.49
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580014
6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 142640097
7-tert-butyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948232
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
CID 117035553
7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 70238700
7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 134098203
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 21430314
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213725
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 23275557
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate (CID 16803425) is methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate is CCC(SC1=NS(=O)(=O)c2cc(Cl)ccc2N1)C(=O)OC.
What is the InChIKey of methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate?
The InChIKey is ZUNAKHHSMDYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S2/c1-3-9(11(16)19-2)20-12-14-8-5-4-7(13)6-10(8)21(17,18)15-12/h4-6,9H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate?
methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate has a molecular weight of 348.83 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 16803425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).