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

C22H23FN4O4S — CID 24982718

IUPACN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H23FN4O4S/c1-26(14-21(28)24-17-7-5-6-16(23)13-17)22(29)15-9-10-18-19(12-15)32(30,31)25-20-8-3-2-4-11-27(18)20/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,24,28)
InChIKeyQADLSNNQRNOWNG-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.02
Rot. Bonds4

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

N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24982718) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24982718
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC NameN-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H23FN4O4S/c1-26(14-21(28)24-17-7-5-6-16(23)13-17)22(29)15-9-10-18-19(12-15)32(30,31)25-20-8-3-2-4-11-27(18)20/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,24,28)
InChIKeyQADLSNNQRNOWNG-UHFFFAOYSA-N
XLogP3.02
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24982718) is N-[2-(3-fluoroanilino)-2-oxoethyl]-N-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 N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is QADLSNNQRNOWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-26(14-21(28)24-17-7-5-6-16(23)13-17)22(29)15-9-10-18-19(12-15)32(30,31)25-20-8-3-2-4-11-27(18)20/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,24,28).
What are the key properties of N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-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 458.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoroanilino)-2-oxoethyl]-N-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 24982718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).