3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

C21H24N2O4S — CID 19074378

IUPAC3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C1c2ccccc2CS(=O)(=O)N1C(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c24-21-19-9-5-4-8-18(19)16-28(25,26)23(21)20(17-6-2-1-3-7-17)10-11-22-12-14-27-15-13-22/h1-9,20H,10-16H2
InChIKeyGUPXZPBHVUSVON-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.44
Rot. Bonds5

About 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one

3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (PubChem CID 19074378) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
PubChem CID19074378
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one
SMILESO=C1c2ccccc2CS(=O)(=O)N1C(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c24-21-19-9-5-4-8-18(19)16-28(25,26)23(21)20(17-6-2-1-3-7-17)10-11-22-12-14-27-15-13-22/h1-9,20H,10-16H2
InChIKeyGUPXZPBHVUSVON-UHFFFAOYSA-N
XLogP2.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one with MolForge

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Related Compounds

[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-morpholin-4-yl-methanone
CID 3136118
[4-(2-Methyl-piperidine-1-sulfonyl)-phenyl]-morpholin-4-yl-methanone
CID 2889869
(4-methyl-3-(morpholinosulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25004304
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 71458416
1H-2,3-Benzothiazin-4(3H)-one, 3-(phenylmethyl)-, 2,2-dioxide
CID 208255
3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-((1-morpholinocyclohexyl)methyl)benzamide
CID 2449881
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 2474782
2-{[3-(4-Morpholinylcarbonyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
CID 2712225
(4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)phenyl)(piperidin-1-yl)methanone
CID 4387918
N-(1-benzyl-4-piperidyl)-2-methyl-5-morpholinosulfonyl-benzamide
CID 25162810
N-((4-(morpholine-4-carbonyl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44420039
2-[3-(Thiomorpholine-4-carbonyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 71462463

Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The IUPAC name of 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one (CID 19074378) is 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one.
What is the SMILES notation for 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The canonical SMILES for 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is O=C1c2ccccc2CS(=O)(=O)N1C(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
The InChIKey is GUPXZPBHVUSVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-21-19-9-5-4-8-18(19)16-28(25,26)23(21)20(17-6-2-1-3-7-17)10-11-22-12-14-27-15-13-22/h1-9,20H,10-16H2.
What are the key properties of 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one?
3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one has a molecular weight of 400.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-yl-1-phenylpropyl)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-one is sourced from PubChem (CID 19074378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).