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

C22H21F3N4O4S — CID 24981770

IUPACN-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H21F3N4O4S/c1-28(12-19(30)26-15-8-7-14(23)20(24)21(15)25)22(31)13-6-9-16-17(11-13)34(32,33)27-18-5-3-2-4-10-29(16)18/h6-9,11H,2-5,10,12H2,1H3,(H,26,30)
InChIKeyCCMWFZVCWDSKGR-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.30
Rot. Bonds4

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

N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24981770) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24981770
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC NameN-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H21F3N4O4S/c1-28(12-19(30)26-15-8-7-14(23)20(24)21(15)25)22(31)13-6-9-16-17(11-13)34(32,33)27-18-5-3-2-4-10-29(16)18/h6-9,11H,2-5,10,12H2,1H3,(H,26,30)
InChIKeyCCMWFZVCWDSKGR-UHFFFAOYSA-N
XLogP3.30
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24981770) is N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is CCMWFZVCWDSKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-28(12-19(30)26-15-8-7-14(23)20(24)21(15)25)22(31)13-6-9-16-17(11-13)34(32,33)27-18-5-3-2-4-10-29(16)18/h6-9,11H,2-5,10,12H2,1H3,(H,26,30).
What are the key properties of N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5,5-dioxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 24981770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).