1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

C21H23ClN2O4S — CID 67650505

IUPAC1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C1NS(=O)(=O)C(C(CCN2CCOCC2)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H23ClN2O4S/c22-16-7-5-15(6-8-16)17(9-10-24-11-13-28-14-12-24)20-18-3-1-2-4-19(18)21(25)23-29(20,26)27/h1-8,17,20H,9-14H2,(H,23,25)
InChIKeyNCIAKNMLUSCKAO-UHFFFAOYSA-N
MW434.95 g/mol
LogP2.96
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 67650505) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID67650505
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C1NS(=O)(=O)C(C(CCN2CCOCC2)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H23ClN2O4S/c22-16-7-5-15(6-8-16)17(9-10-24-11-13-28-14-12-24)20-18-3-1-2-4-19(18)21(25)23-29(20,26)27/h1-8,17,20H,9-14H2,(H,23,25)
InChIKeyNCIAKNMLUSCKAO-UHFFFAOYSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 67650505) is 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is O=C1NS(=O)(=O)C(C(CCN2CCOCC2)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is NCIAKNMLUSCKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c22-16-7-5-15(6-8-16)17(9-10-24-11-13-28-14-12-24)20-18-3-1-2-4-19(18)21(25)23-29(20,26)27/h1-8,17,20H,9-14H2,(H,23,25).
What are the key properties of 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 434.95 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-morpholin-4-ylpropyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 67650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).