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

C10H11ClN2O3S2 — CID 94948869

IUPAC3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
SMILESO=S1(=O)N=C(SCCCO)Nc2ccc(Cl)cc21
InChIInChI=1S/C10H11ClN2O3S2/c11-7-2-3-8-9(6-7)18(15,16)13-10(12-8)17-5-1-4-14/h2-3,6,14H,1,4-5H2,(H,12,13)
InChIKeyNRAHQZBVSOPIAC-UHFFFAOYSA-N
MW306.80 g/mol
LogP1.93
Rot. Bonds3

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

3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol (PubChem CID 94948869) has the molecular formula C10H11ClN2O3S2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
PubChem CID94948869
Molecular FormulaC10H11ClN2O3S2
Molecular Weight306.80 g/mol
Exact Mass305.99
IUPAC Name3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
SMILESO=S1(=O)N=C(SCCCO)Nc2ccc(Cl)cc21
InChIInChI=1S/C10H11ClN2O3S2/c11-7-2-3-8-9(6-7)18(15,16)13-10(12-8)17-5-1-4-14/h2-3,6,14H,1,4-5H2,(H,12,13)
InChIKeyNRAHQZBVSOPIAC-UHFFFAOYSA-N
XLogP1.93
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
CID 16803425
7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213688
ethyl 2-[[2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580014
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 119090237
3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 82213830
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
N-(3-chlorophenyl)-2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386874

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol?
The IUPAC name of 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol (CID 94948869) is 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol is O=S1(=O)N=C(SCCCO)Nc2ccc(Cl)cc21.
What is the InChIKey of 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol?
The InChIKey is NRAHQZBVSOPIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S2/c11-7-2-3-8-9(6-7)18(15,16)13-10(12-8)17-5-1-4-14/h2-3,6,14H,1,4-5H2,(H,12,13).
What are the key properties of 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol?
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol has a molecular weight of 306.80 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 94948869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).