(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

C23H29N3O2S2 — CID 45112001

IUPAC(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(S(=O)(=O)N(C)C)c([2H])c1/C2=C\C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H]
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-/i4D,5D,6D2,7D,9D,10D,11D,12D2,13D2,14D2,15D2,16D2,17D
InChIKeyGFBKORZTTCHDGY-UDJCFQQJSA-N
MW462.75 g/mol
LogP3.47
Rot. Bonds5

About (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide (PubChem CID 45112001) has the molecular formula C23H29N3O2S2 and a molecular weight of 462.75 g/mol. Its IUPAC name is (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide.

Molecular Properties

Compound Name(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
PubChem CID45112001
Molecular FormulaC23H29N3O2S2
Molecular Weight462.75 g/mol
Exact Mass462.29
IUPAC Name(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(S(=O)(=O)N(C)C)c([2H])c1/C2=C\C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H]
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-/i4D,5D,6D2,7D,9D,10D,11D,12D2,13D2,14D2,15D2,16D2,17D
InChIKeyGFBKORZTTCHDGY-UDJCFQQJSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.75
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)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
The IUPAC name of (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide (CID 45112001) is (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide.
What is the SMILES notation for (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
The canonical SMILES for (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide is [2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(S(=O)(=O)N(C)C)c([2H])c1/C2=C\C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
The InChIKey is GFBKORZTTCHDGY-UDJCFQQJSA-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-/i4D,5D,6D2,7D,9D,10D,11D,12D2,13D2,14D2,15D2,16D2,17D.
What are the key properties of (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide?
(9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide has a molecular weight of 462.75 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-1,3,4,5,6,7,8-heptadeuterio-N,N-dimethyl-9-[2,2,3,3-tetradeuterio-3-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide is sourced from PubChem (CID 45112001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).