[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

C22H22ClN3O5S — CID 40791165

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O5S/c1-14(21(27)24-17-7-5-6-16(23)13-17)31-22(28)15-9-10-18-19(12-15)32(29,30)25-20-8-3-2-4-11-26(18)20/h5-7,9-10,12-14H,2-4,8,11H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyJZNHJOSJZFGINQ-AWEZNQCLSA-N
MW475.95 g/mol
LogP4.01
Rot. Bonds4

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (PubChem CID 40791165) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
PubChem CID40791165
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O5S/c1-14(21(27)24-17-7-5-6-16(23)13-17)31-22(28)15-9-10-18-19(12-15)32(29,30)25-20-8-3-2-4-11-26(18)20/h5-7,9-10,12-14H,2-4,8,11H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyJZNHJOSJZFGINQ-AWEZNQCLSA-N
XLogP4.01
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 40795600
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
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2410495
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
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596225
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768557

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (CID 40791165) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The InChIKey is JZNHJOSJZFGINQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-14(21(27)24-17-7-5-6-16(23)13-17)31-22(28)15-9-10-18-19(12-15)32(29,30)25-20-8-3-2-4-11-26(18)20/h5-7,9-10,12-14H,2-4,8,11H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is sourced from PubChem (CID 40791165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).