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

C21H22ClN3O3S — CID 25354524

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O3S/c1-14(15-6-5-7-17(22)12-15)23-21(26)16-9-10-18-19(13-16)29(27,28)24-20-8-3-2-4-11-25(18)20/h5-7,9-10,12-14H,2-4,8,11H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyWYCUJCRMYVUKKV-CQSZACIVSA-N
MW431.95 g/mol
LogP4.31
Rot. Bonds3

About 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

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 (PubChem CID 25354524) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID25354524
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O3S/c1-14(15-6-5-7-17(22)12-15)23-21(26)16-9-10-18-19(13-16)29(27,28)24-20-8-3-2-4-11-25(18)20/h5-7,9-10,12-14H,2-4,8,11H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyWYCUJCRMYVUKKV-CQSZACIVSA-N
XLogP4.31
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354525
2-chloro-N-[1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 42905872
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 27798069
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
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
N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 45352571
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25329412
5,5-dioxo-N-(1,3-thiazol-2-yl)-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8762678
N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40790971
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9164826
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
3-methyl-4-(2-methylpropyl)-1,1-dioxo-N-[(1S)-1-phenylethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 92503303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is WYCUJCRMYVUKKV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-14(15-6-5-7-17(22)12-15)23-21(26)16-9-10-18-19(13-16)29(27,28)24-20-8-3-2-4-11-25(18)20/h5-7,9-10,12-14H,2-4,8,11H2,1H3,(H,23,26)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.95 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25354524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).