(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide

C23H29N3O2S2 — CID 45110858

IUPAC(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide
SMILES[2H]C([2H])([2H])N1CCN(C([2H])([2H])C/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc32)CC1
InChIInChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-/i1D3,2D3,3D3,12D2
InChIKeyGFBKORZTTCHDGY-SVIPVPLFSA-N
MW454.71 g/mol
LogP3.47
Rot. Bonds8

About (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide

(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide (PubChem CID 45110858) has the molecular formula C23H29N3O2S2 and a molecular weight of 454.71 g/mol. Its IUPAC name is (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide.

Molecular Properties

Compound Name(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide
PubChem CID45110858
Molecular FormulaC23H29N3O2S2
Molecular Weight454.71 g/mol
Exact Mass454.24
IUPAC Name(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide
SMILES[2H]C([2H])([2H])N1CCN(C([2H])([2H])C/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc32)CC1
InChIInChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-/i1D3,2D3,3D3,12D2
InChIKeyGFBKORZTTCHDGY-SVIPVPLFSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Analyze (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide with MolForge

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Related Compounds

(9Z)-N,N-dimethyl-9-[1,2,2,3,3-pentadeuterio-3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
CID 45110586
(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 6445192
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
N,N-dimethyl-10-[3-[4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine-2-sulfonamide
CID 71752527
(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 147517946
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
2-[4-[(3E)-3-(2-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 20839001
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
(3Z)-N,N-dimethyl-3-(2-piperidin-1-ylthioxanthen-9-ylidene)propan-1-amine
CID 1044000
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709

Frequently Asked Questions

What is the IUPAC name of (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide?
The IUPAC name of (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide (CID 45110858) is (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide.
What is the SMILES notation for (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide?
The canonical SMILES for (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide is [2H]C([2H])([2H])N1CCN(C([2H])([2H])C/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc32)CC1.
What is the InChIKey of (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide?
The InChIKey is GFBKORZTTCHDGY-SVIPVPLFSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-/i1D3,2D3,3D3,12D2.
What are the key properties of (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide?
(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide has a molecular weight of 454.71 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide is sourced from PubChem (CID 45110858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).