2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide

C21H16ClN3O6S — CID 28592014

IUPAC2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C21H16ClN3O6S/c1-31-19-9-7-14(25(27)28)11-17(19)23-21(26)12-24-18-8-6-13(22)10-16(18)15-4-2-3-5-20(15)32(24,29)30/h2-11H,12H2,1H3,(H,23,26)
InChIKeyHMOWIYVXQBQQCN-UHFFFAOYSA-N
MW473.89 g/mol
LogP4.07
Rot. Bonds5

About 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 28592014) has the molecular formula C21H16ClN3O6S and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID28592014
Molecular FormulaC21H16ClN3O6S
Molecular Weight473.89 g/mol
Exact Mass473.04
IUPAC Name2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C21H16ClN3O6S/c1-31-19-9-7-14(25(27)28)11-17(19)23-21(26)12-24-18-8-6-13(22)10-16(18)15-4-2-3-5-20(15)32(24,29)30/h2-11H,12H2,1H3,(H,23,26)
InChIKeyHMOWIYVXQBQQCN-UHFFFAOYSA-N
XLogP4.07
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
2-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9268719
N-(5-chloro-2-methoxyphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814638
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19258999
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4857549
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121051622

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide (CID 28592014) is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is HMOWIYVXQBQQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O6S/c1-31-19-9-7-14(25(27)28)11-17(19)23-21(26)12-24-18-8-6-13(22)10-16(18)15-4-2-3-5-20(15)32(24,29)30/h2-11H,12H2,1H3,(H,23,26).
What are the key properties of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide?
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 473.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 28592014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).