(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate

C23H19NO5S2 — CID 27749154

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H19NO5S2/c1-31(27,28)15-16-7-6-8-17(13-16)23(26)29-14-22(25)24-18-9-2-4-11-20(18)30-21-12-5-3-10-19(21)24/h2-13H,14-15H2,1H3
InChIKeyRBQYVCINUZEDCH-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.22
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate

(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate (PubChem CID 27749154) has the molecular formula C23H19NO5S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
PubChem CID27749154
Molecular FormulaC23H19NO5S2
Molecular Weight453.54 g/mol
Exact Mass453.07
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H19NO5S2/c1-31(27,28)15-16-7-6-8-17(13-16)23(26)29-14-22(25)24-18-9-2-4-11-20(18)30-21-12-5-3-10-19(21)24/h2-13H,14-15H2,1H3
InChIKeyRBQYVCINUZEDCH-UHFFFAOYSA-N
XLogP4.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836549
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate (CID 27749154) is (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate?
The InChIKey is RBQYVCINUZEDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S2/c1-31(27,28)15-16-7-6-8-17(13-16)23(26)29-14-22(25)24-18-9-2-4-11-20(18)30-21-12-5-3-10-19(21)24/h2-13H,14-15H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate has a molecular weight of 453.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 27749154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).