(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone

C19H26N2O5S — CID 4907480

IUPAC(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone
SMILESCCCCOC1=C(C(=O)N2CCOCC2)N(CC)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H26N2O5S/c1-3-5-12-26-18-15-8-6-7-9-16(15)27(23,24)21(4-2)17(18)19(22)20-10-13-25-14-11-20/h6-9H,3-5,10-14H2,1-2H3
InChIKeyRSCUQVURVHGQEE-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.05
Rot. Bonds6

About (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone

(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone (PubChem CID 4907480) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone
PubChem CID4907480
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone
SMILESCCCCOC1=C(C(=O)N2CCOCC2)N(CC)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H26N2O5S/c1-3-5-12-26-18-15-8-6-7-9-16(15)27(23,24)21(4-2)17(18)19(22)20-10-13-25-14-11-20/h6-9H,3-5,10-14H2,1-2H3
InChIKeyRSCUQVURVHGQEE-UHFFFAOYSA-N
XLogP2.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone (CID 4907480) is (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone is CCCCOC1=C(C(=O)N2CCOCC2)N(CC)S(=O)(=O)c2ccccc21.
What is the InChIKey of (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone?
The InChIKey is RSCUQVURVHGQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-5-12-26-18-15-8-6-7-9-16(15)27(23,24)21(4-2)17(18)19(22)20-10-13-25-14-11-20/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone?
(4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone has a molecular weight of 394.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 4907480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).