4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H11FN2O2S — CID 67529774

IUPAC4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(CC2CC2)c2ccc(F)cc21
InChIInChI=1S/C11H11FN2O2S/c12-9-3-4-10-11(5-9)17(15,16)13-7-14(10)6-8-1-2-8/h3-5,7-8H,1-2,6H2
InChIKeyCALPOKVFNQZINX-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.77
Rot. Bonds2

About 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 67529774) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID67529774
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(CC2CC2)c2ccc(F)cc21
InChIInChI=1S/C11H11FN2O2S/c12-9-3-4-10-11(5-9)17(15,16)13-7-14(10)6-8-1-2-8/h3-5,7-8H,1-2,6H2
InChIKeyCALPOKVFNQZINX-UHFFFAOYSA-N
XLogP1.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 67529774) is 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=CN(CC2CC2)c2ccc(F)cc21.
What is the InChIKey of 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is CALPOKVFNQZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c12-9-3-4-10-11(5-9)17(15,16)13-7-14(10)6-8-1-2-8/h3-5,7-8H,1-2,6H2.
What are the key properties of 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 254.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-7-fluoro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 67529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).