2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide

C26H28N2O4S2 — CID 24962961

IUPAC2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCc1ccncc1)S(=O)(=O)c1ccccc1C21CCCCC1
InChIInChI=1S/C26H28N2O4S2/c1-19-17-22-25(18-24(19)34(31,32)28-16-11-20-9-14-27-15-10-20)33(29,30)23-8-4-3-7-21(23)26(22)12-5-2-6-13-26/h3-4,7-10,14-15,17-18,28H,2,5-6,11-13,16H2,1H3
InChIKeyHDTJQELCHYESLU-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.31
Rot. Bonds5

About 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide

2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide (PubChem CID 24962961) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide.

Molecular Properties

Compound Name2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide
PubChem CID24962961
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCc1ccncc1)S(=O)(=O)c1ccccc1C21CCCCC1
InChIInChI=1S/C26H28N2O4S2/c1-19-17-22-25(18-24(19)34(31,32)28-16-11-20-9-14-27-15-10-20)33(29,30)23-8-4-3-7-21(23)26(22)12-5-2-6-13-26/h3-4,7-10,14-15,17-18,28H,2,5-6,11-13,16H2,1H3
InChIKeyHDTJQELCHYESLU-UHFFFAOYSA-N
XLogP4.31
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide?
The IUPAC name of 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide (CID 24962961) is 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide.
What is the SMILES notation for 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide?
The canonical SMILES for 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCCc1ccncc1)S(=O)(=O)c1ccccc1C21CCCCC1.
What is the InChIKey of 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide?
The InChIKey is HDTJQELCHYESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-19-17-22-25(18-24(19)34(31,32)28-16-11-20-9-14-27-15-10-20)33(29,30)23-8-4-3-7-21(23)26(22)12-5-2-6-13-26/h3-4,7-10,14-15,17-18,28H,2,5-6,11-13,16H2,1H3.
What are the key properties of 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide?
2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide has a molecular weight of 496.65 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-10',10'-dioxo-N-(2-pyridin-4-ylethyl)spiro[cyclohexane-1,9'-thioxanthene]-3'-sulfonamide is sourced from PubChem (CID 24962961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).