2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C21H21ClFN3O3S — CID 25411663

IUPAC2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCc1cc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)ccc1F
InChIInChI=1S/C21H21ClFN3O3S/c1-13-9-14(6-7-17(13)23)12-24-21(27)15-10-19-18(11-16(15)22)26-8-4-2-3-5-20(26)25-30(19,28)29/h6-7,9-11H,2-5,8,12H2,1H3,(H,24,27)
InChIKeyDESNYYBSZVCDRK-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.20
Rot. Bonds3

About 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 25411663) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID25411663
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCc1cc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)ccc1F
InChIInChI=1S/C21H21ClFN3O3S/c1-13-9-14(6-7-17(13)23)12-24-21(27)15-10-19-18(11-16(15)22)26-8-4-2-3-5-20(26)25-30(19,28)29/h6-7,9-11H,2-5,8,12H2,1H3,(H,24,27)
InChIKeyDESNYYBSZVCDRK-UHFFFAOYSA-N
XLogP4.20
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 25411663) is 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is Cc1cc(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)ccc1F.
What is the InChIKey of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is DESNYYBSZVCDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c1-13-9-14(6-7-17(13)23)12-24-21(27)15-10-19-18(11-16(15)22)26-8-4-2-3-5-20(26)25-30(19,28)29/h6-7,9-11H,2-5,8,12H2,1H3,(H,24,27).
What are the key properties of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 25411663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).