6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C18H12Cl2N2O3S — CID 68662542

IUPAC6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C18H12Cl2N2O3S/c19-13-8-15(20)17-16(9-13)21-18(23)22(26(17,24)25)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2,(H,21,23)
InChIKeyRZTREKSLVWMKGC-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.88
Rot. Bonds2

About 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68662542) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID68662542
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C18H12Cl2N2O3S/c19-13-8-15(20)17-16(9-13)21-18(23)22(26(17,24)25)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2,(H,21,23)
InChIKeyRZTREKSLVWMKGC-UHFFFAOYSA-N
XLogP4.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 68662542) is 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is RZTREKSLVWMKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c19-13-8-15(20)17-16(9-13)21-18(23)22(26(17,24)25)10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10H2,(H,21,23).
What are the key properties of 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 407.28 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-(naphthalen-1-ylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68662542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).