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

C21H20F2N4O4S — CID 24980440

IUPACN-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N4O4S/c22-15-7-6-14(11-16(15)23)25-20(28)12-24-21(29)13-5-8-17-18(10-13)32(30,31)26-19-4-2-1-3-9-27(17)19/h5-8,10-11H,1-4,9,12H2,(H,24,29)(H,25,28)
InChIKeyDUWQILBJJXGHBD-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.81
Rot. Bonds4

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

N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24980440) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24980440
Molecular FormulaC21H20F2N4O4S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N4O4S/c22-15-7-6-14(11-16(15)23)25-20(28)12-24-21(29)13-5-8-17-18(10-13)32(30,31)26-19-4-2-1-3-9-27(17)19/h5-8,10-11H,1-4,9,12H2,(H,24,29)(H,25,28)
InChIKeyDUWQILBJJXGHBD-UHFFFAOYSA-N
XLogP2.81
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9490533
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24525567
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
N-(3-methoxyphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8714125
N-[2-(furan-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542560
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25328524
N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24509081
N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542694
N-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354524
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
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-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-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24980440) is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-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-(3,4-difluoroanilino)-2-oxoethyl]-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-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is O=C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is DUWQILBJJXGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c22-15-7-6-14(11-16(15)23)25-20(28)12-24-21(29)13-5-8-17-18(10-13)32(30,31)26-19-4-2-1-3-9-27(17)19/h5-8,10-11H,1-4,9,12H2,(H,24,29)(H,25,28).
What are the key properties of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 24980440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).