(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide

C23H29N3O3S2 — CID 147517946

IUPAC(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
SMILESCN1CCN(CC/C(O)=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C23H29N3O3S2/c1-24(2)31(28,29)17-8-9-22-19(16-17)23(18-6-4-5-7-21(18)30-22)20(27)10-11-26-14-12-25(3)13-15-26/h4-9,16,27H,10-15H2,1-3H3/b23-20+
InChIKeyFKPAUHORMSFYOK-BSYVCWPDSA-N
MW459.64 g/mol
LogP3.36
Rot. Bonds5

About (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide

(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide (PubChem CID 147517946) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide.

Molecular Properties

Compound Name(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
PubChem CID147517946
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
SMILESCN1CCN(CC/C(O)=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C23H29N3O3S2/c1-24(2)31(28,29)17-8-9-22-19(16-17)23(18-6-4-5-7-21(18)30-22)20(27)10-11-26-14-12-25(3)13-15-26/h4-9,16,27H,10-15H2,1-3H3/b23-20+
InChIKeyFKPAUHORMSFYOK-BSYVCWPDSA-N
XLogP3.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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
N,N-dimethyl-10-[3-[4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine-2-sulfonamide
CID 71752527
(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide
CID 45110858
10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 90928542
N-[2-[4-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 25010511
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
CID 59826329
10-[3-(dimethylamino)propanoyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 142888728
N,N-dimethyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-sulfonamide
CID 21412119
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 70091154

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
The IUPAC name of (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide (CID 147517946) is (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide.
What is the SMILES notation for (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
The canonical SMILES for (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide is CN1CCN(CC/C(O)=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.
What is the InChIKey of (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
The InChIKey is FKPAUHORMSFYOK-BSYVCWPDSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-24(2)31(28,29)17-8-9-22-19(16-17)23(18-6-4-5-7-21(18)30-22)20(27)10-11-26-14-12-25(3)13-15-26/h4-9,16,27H,10-15H2,1-3H3/b23-20+.
What are the key properties of (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide has a molecular weight of 459.64 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide is sourced from PubChem (CID 147517946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).