5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C17H22N2O4S — CID 167772674

IUPAC5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc2c1NC(=O)N(CC1(C3CCCCO3)CC1)S2(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-12-5-4-6-13-15(12)18-16(20)19(24(13,21)22)11-17(8-9-17)14-7-2-3-10-23-14/h4-6,14H,2-3,7-11H2,1H3,(H,18,20)
InChIKeyMRXBWCSGMHZFHZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.88
Rot. Bonds3

About 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 167772674) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID167772674
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc2c1NC(=O)N(CC1(C3CCCCO3)CC1)S2(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-12-5-4-6-13-15(12)18-16(20)19(24(13,21)22)11-17(8-9-17)14-7-2-3-10-23-14/h4-6,14H,2-3,7-11H2,1H3,(H,18,20)
InChIKeyMRXBWCSGMHZFHZ-UHFFFAOYSA-N
XLogP2.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 167772674) is 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is Cc1cccc2c1NC(=O)N(CC1(C3CCCCO3)CC1)S2(=O)=O.
What is the InChIKey of 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MRXBWCSGMHZFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-5-4-6-13-15(12)18-16(20)19(24(13,21)22)11-17(8-9-17)14-7-2-3-10-23-14/h4-6,14H,2-3,7-11H2,1H3,(H,18,20).
What are the key properties of 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 350.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[1-(oxan-2-yl)cyclopropyl]methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 167772674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).