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

C24H31N3O3S2 — CID 6445192

IUPAC(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/CCN1CCN(CCO)CC1)c1ccccc1S2
InChIInChI=1S/C24H31N3O3S2/c1-25(2)32(29,30)19-9-10-24-22(18-19)20(21-6-3-4-8-23(21)31-24)7-5-11-26-12-14-27(15-13-26)16-17-28/h3-4,6-10,18,28H,5,11-17H2,1-2H3/b20-7+
InChIKeyKBAIWEWSBMTDBF-IFRROFPPSA-N
MW473.66 g/mol
LogP2.83
Rot. Bonds7

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

(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide (PubChem CID 6445192) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide.

Molecular Properties

Compound Name(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
PubChem CID6445192
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC Name(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/CCN1CCN(CCO)CC1)c1ccccc1S2
InChIInChI=1S/C24H31N3O3S2/c1-25(2)32(29,30)19-9-10-24-22(18-19)20(21-6-3-4-8-23(21)31-24)7-5-11-26-12-14-27(15-13-26)16-17-28/h3-4,6-10,18,28H,5,11-17H2,1-2H3/b20-7+
InChIKeyKBAIWEWSBMTDBF-IFRROFPPSA-N
XLogP2.83
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
(9E)-9-[3-(dimethylamino)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide;hydrochloride
CID 6445244
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
(9Z)-9-[3,3-dideuterio-3-[4-(trideuteriomethyl)piperazin-1-yl]propylidene]-N,N-bis(trideuteriomethyl)thioxanthene-2-sulfonamide
CID 45110858
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 17012
(9Z)-N,N-dimethyl-9-[1,2,2,3,3-pentadeuterio-3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
CID 45110586
(9E)-9-[1-hydroxy-3-(4-methylpiperazin-1-yl)propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 147517946
4-chlorobenzoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;hydrochloride
CID 69286362
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 13295999
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229299

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
The IUPAC name of (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide (CID 6445192) is (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide.
What is the SMILES notation for (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
The canonical SMILES for (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/CCN1CCN(CCO)CC1)c1ccccc1S2.
What is the InChIKey of (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
The InChIKey is KBAIWEWSBMTDBF-IFRROFPPSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-25(2)32(29,30)19-9-10-24-22(18-19)20(21-6-3-4-8-23(21)31-24)7-5-11-26-12-14-27(15-13-26)16-17-28/h3-4,6-10,18,28H,5,11-17H2,1-2H3/b20-7+.
What are the key properties of (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide?
(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide has a molecular weight of 473.66 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide is sourced from PubChem (CID 6445192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).