7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H15ClN2O2S — CID 125485755

IUPAC7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CC2CCCC2)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClN2O2S/c14-10-5-6-11-12(8-10)19(17,18)16-13(15-11)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,15,16)
InChIKeyAEMAGDDVMSWBDF-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.43
Rot. Bonds2

About 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 125485755) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID125485755
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CC2CCCC2)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClN2O2S/c14-10-5-6-11-12(8-10)19(17,18)16-13(15-11)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,15,16)
InChIKeyAEMAGDDVMSWBDF-UHFFFAOYSA-N
XLogP3.43
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 125485755) is 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CC2CCCC2)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is AEMAGDDVMSWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c14-10-5-6-11-12(8-10)19(17,18)16-13(15-11)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,15,16).
What are the key properties of 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 298.79 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(cyclopentylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 125485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).