(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

C27H17Cl2FN2O5S2 — CID 25038882

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl
InChIInChI=1S/C27H17Cl2FN2O5S2/c28-19-14-20(29)25(39(35,36)31-17-11-9-16(30)10-12-17)13-18(19)27(34)37-15-26(33)32-21-5-1-3-7-23(21)38-24-8-4-2-6-22(24)32/h1-14,31H,15H2
InChIKeyTXLWPPUCFOMXBW-UHFFFAOYSA-N
MW603.48 g/mol
LogP6.92
Rot. Bonds6

About (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 25038882) has the molecular formula C27H17Cl2FN2O5S2 and a molecular weight of 603.48 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID25038882
Molecular FormulaC27H17Cl2FN2O5S2
Molecular Weight603.48 g/mol
Exact Mass601.99
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl
InChIInChI=1S/C27H17Cl2FN2O5S2/c28-19-14-20(29)25(39(35,36)31-17-11-9-16(30)10-12-17)13-18(19)27(34)37-15-26(33)32-21-5-1-3-7-23(21)38-24-8-4-2-6-22(24)32/h1-14,31H,15H2
InChIKeyTXLWPPUCFOMXBW-UHFFFAOYSA-N
XLogP6.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.48
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046588
[(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 137285826
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25048367
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25042540
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2367280
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
CID 28572191
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (CID 25038882) is (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is TXLWPPUCFOMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2FN2O5S2/c28-19-14-20(29)25(39(35,36)31-17-11-9-16(30)10-12-17)13-18(19)27(34)37-15-26(33)32-21-5-1-3-7-23(21)38-24-8-4-2-6-22(24)32/h1-14,31H,15H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 603.48 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25038882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).