N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C17H17N3O3S — CID 733980

IUPACN-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(N3CCOCC3)cc2)c2ccccc21
InChIInChI=1S/C17H17N3O3S/c21-24(22)16-4-2-1-3-15(16)17(19-24)18-13-5-7-14(8-6-13)20-9-11-23-12-10-20/h1-8H,9-12H2,(H,18,19)
InChIKeyKQPGCYODOBNXNX-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.08
Rot. Bonds2

About N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 733980) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID733980
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(N3CCOCC3)cc2)c2ccccc21
InChIInChI=1S/C17H17N3O3S/c21-24(22)16-4-2-1-3-15(16)17(19-24)18-13-5-7-14(8-6-13)20-9-11-23-12-10-20/h1-8H,9-12H2,(H,18,19)
InChIKeyKQPGCYODOBNXNX-UHFFFAOYSA-N
XLogP2.08
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]benzenesulfonamide
CID 6906008
N-[3-chloro-4-(4-morpholinyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2972816
1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
CID 686902
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-methylphenyl)-4-piperidinecarboxamide
CID 2570923
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
CID 52941279
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]morpholine-4-carboxamide
CID 52948583
N'-methyl-N-(3-morpholin-4-ylsulfonylphenyl)benzenecarboximidamide
CID 4855270
4-methyl-N-(4-morpholinophenyl)benzenesulfonamide
CID 789810
3-[4-(4-Fluorophenyl)-1-piperazinyl]-1,2-benzisothiazole 1,1-dioxide
CID 894553
2,4,6-Trimethyl-N-[4-(4-morpholinyl)phenyl]benzenesulfonamide
CID 1069413
1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine
CID 1096301
N-benzyl-4-(morpholine-4-sulfonyl)aniline
CID 2951260

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 733980) is N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccc(N3CCOCC3)cc2)c2ccccc21.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is KQPGCYODOBNXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-24(22)16-4-2-1-3-15(16)17(19-24)18-13-5-7-14(8-6-13)20-9-11-23-12-10-20/h1-8H,9-12H2,(H,18,19).
What are the key properties of N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 343.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 733980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).