3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline

C21H19ClN2O2S — CID 122185607

IUPAC3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CNc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN2O2S/c1-2-15-10-11-20-19(12-15)18-8-3-4-9-21(18)27(25,26)24(20)14-23-17-7-5-6-16(22)13-17/h3-13,23H,2,14H2,1H3
InChIKeyURIYGHPCBXYFDO-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.15
Rot. Bonds4

About 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline

3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline (PubChem CID 122185607) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline
PubChem CID122185607
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline
SMILESCCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CNc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN2O2S/c1-2-15-10-11-20-19(12-15)18-8-3-4-9-21(18)27(25,26)24(20)14-23-17-7-5-6-16(22)13-17/h3-13,23H,2,14H2,1H3
InChIKeyURIYGHPCBXYFDO-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline (CID 122185607) is 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline is CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline?
The InChIKey is URIYGHPCBXYFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-2-15-10-11-20-19(12-15)18-8-3-4-9-21(18)27(25,26)24(20)14-23-17-7-5-6-16(22)13-17/h3-13,23H,2,14H2,1H3.
What are the key properties of 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline?
3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline has a molecular weight of 398.92 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)methyl]aniline is sourced from PubChem (CID 122185607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).