1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone

C17H18ClN3O3S — CID 14868706

IUPAC1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3O3S/c1-19(2)11-17(22)21-14-7-5-4-6-13(14)20(3)25(23,24)16-9-8-12(18)10-15(16)21/h4-10H,11H2,1-3H3
InChIKeyADHUPTQXZUIYGN-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.70
Rot. Bonds2

About 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone

1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone (PubChem CID 14868706) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone
PubChem CID14868706
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3O3S/c1-19(2)11-17(22)21-14-7-5-4-6-13(14)20(3)25(23,24)16-9-8-12(18)10-15(16)21/h4-10H,11H2,1-3H3
InChIKeyADHUPTQXZUIYGN-UHFFFAOYSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone (CID 14868706) is 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone?
The InChIKey is ADHUPTQXZUIYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-19(2)11-17(22)21-14-7-5-4-6-13(14)20(3)25(23,24)16-9-8-12(18)10-15(16)21/h4-10H,11H2,1-3H3.
What are the key properties of 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone?
1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone has a molecular weight of 379.87 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methyl-5,5-dioxobenzo[c][2,1,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 14868706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).