4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide

C24H32N5O3S2+ — CID 70675745

IUPAC4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide
SMILESCc1cc(=[N+]2C[C@@H](C)O[C@H](C)C2)cc2sc3cc(N4CCN(S(N)(=O)=O)CC4)cc(C)c3nc1-2
InChIInChI=1S/C24H32N5O3S2/c1-15-9-19(27-5-7-29(8-6-27)34(25,30)31)11-21-23(15)26-24-16(2)10-20(12-22(24)33-21)28-13-17(3)32-18(4)14-28/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,25,30,31)/q+1/t17-,18-/m1/s1
InChIKeyNWVHDCVCMQAJPT-QZTJIDSGSA-N
MW502.69 g/mol
LogP1.92
Rot. Bonds2

About 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide

4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide (PubChem CID 70675745) has the molecular formula C24H32N5O3S2+ and a molecular weight of 502.69 g/mol. Its IUPAC name is 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide
PubChem CID70675745
Molecular FormulaC24H32N5O3S2+
Molecular Weight502.69 g/mol
Exact Mass502.19
IUPAC Name4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide
SMILESCc1cc(=[N+]2C[C@@H](C)O[C@H](C)C2)cc2sc3cc(N4CCN(S(N)(=O)=O)CC4)cc(C)c3nc1-2
InChIInChI=1S/C24H32N5O3S2/c1-15-9-19(27-5-7-29(8-6-27)34(25,30)31)11-21-23(15)26-24-16(2)10-20(12-22(24)33-21)28-13-17(3)32-18(4)14-28/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,25,30,31)/q+1/t17-,18-/m1/s1
InChIKeyNWVHDCVCMQAJPT-QZTJIDSGSA-N
XLogP1.92
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide?
The IUPAC name of 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide (CID 70675745) is 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide is Cc1cc(=[N+]2C[C@@H](C)O[C@H](C)C2)cc2sc3cc(N4CCN(S(N)(=O)=O)CC4)cc(C)c3nc1-2.
What is the InChIKey of 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide?
The InChIKey is NWVHDCVCMQAJPT-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H32N5O3S2/c1-15-9-19(27-5-7-29(8-6-27)34(25,30)31)11-21-23(15)26-24-16(2)10-20(12-22(24)33-21)28-13-17(3)32-18(4)14-28/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,25,30,31)/q+1/t17-,18-/m1/s1.
What are the key properties of 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide?
4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide has a molecular weight of 502.69 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 70675745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).