2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide

C26H27N3O4S — CID 17200786

IUPAC2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C26H27N3O4S/c1-4-18-13-14-23-21(15-18)19-9-6-8-12-24(19)34(32,33)29(23)16-25(30)28-22-11-7-5-10-20(22)26(31)27-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyDWXPJBKUCTXFRJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.20
Rot. Bonds6

About 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide

2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide (PubChem CID 17200786) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
PubChem CID17200786
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C26H27N3O4S/c1-4-18-13-14-23-21(15-18)19-9-6-8-12-24(19)34(32,33)29(23)16-25(30)28-22-11-7-5-10-20(22)26(31)27-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyDWXPJBKUCTXFRJ-UHFFFAOYSA-N
XLogP4.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide (CID 17200786) is 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide is CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)NC(C)C.
What is the InChIKey of 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is DWXPJBKUCTXFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-18-13-14-23-21(15-18)19-9-6-8-12-24(19)34(32,33)29(23)16-25(30)28-22-11-7-5-10-20(22)26(31)27-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide?
2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 477.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 17200786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).