5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide

C13H14ClN3O4S2 — CID 155960291

IUPAC5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3c(Cl)nccc23)CCN1
InChIInChI=1S/C13H14ClN3O4S2/c14-13-11-2-1-3-12(10(11)4-5-15-13)23(20,21)17-7-6-16-22(18,19)9-8-17/h1-5,16H,6-9H2
InChIKeyLHABTDLYUIBFEI-UHFFFAOYSA-N
MW375.86 g/mol
LogP0.81
Rot. Bonds2

About 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide

5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 155960291) has the molecular formula C13H14ClN3O4S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID155960291
Molecular FormulaC13H14ClN3O4S2
Molecular Weight375.86 g/mol
Exact Mass375.01
IUPAC Name5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3c(Cl)nccc23)CCN1
InChIInChI=1S/C13H14ClN3O4S2/c14-13-11-2-1-3-12(10(11)4-5-15-13)23(20,21)17-7-6-16-22(18,19)9-8-17/h1-5,16H,6-9H2
InChIKeyLHABTDLYUIBFEI-UHFFFAOYSA-N
XLogP0.81
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide (CID 155960291) is 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2cccc3c(Cl)nccc23)CCN1.
What is the InChIKey of 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is LHABTDLYUIBFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4S2/c14-13-11-2-1-3-12(10(11)4-5-15-13)23(20,21)17-7-6-16-22(18,19)9-8-17/h1-5,16H,6-9H2.
What are the key properties of 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide?
5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 375.86 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 155960291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).