[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate

C24H20ClF3N2O7S2 — CID 98393872

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate
SMILESC[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20ClF3N2O7S2/c1-14(22(31)29-16-5-3-15(4-6-16)24(26,27)28)37-23(32)20-13-19(11-12-21(20)25)39(35,36)30-17-7-9-18(10-8-17)38(2,33)34/h3-14,30H,1-2H3,(H,29,31)/t14-/m0/s1
InChIKeyHWXQQLWEZFYIKA-AWEZNQCLSA-N
MW605.01 g/mol
LogP4.75
Rot. Bonds8

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate (PubChem CID 98393872) has the molecular formula C24H20ClF3N2O7S2 and a molecular weight of 605.01 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate
PubChem CID98393872
Molecular FormulaC24H20ClF3N2O7S2
Molecular Weight605.01 g/mol
Exact Mass604.04
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate
SMILESC[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20ClF3N2O7S2/c1-14(22(31)29-16-5-3-15(4-6-16)24(26,27)28)37-23(32)20-13-19(11-12-21(20)25)39(35,36)30-17-7-9-18(10-8-17)38(2,33)34/h3-14,30H,1-2H3,(H,29,31)/t14-/m0/s1
InChIKeyHWXQQLWEZFYIKA-AWEZNQCLSA-N
XLogP4.75
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.01
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55312051
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 3412105
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-chlorobenzoate
CID 46790148
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoate
CID 2357635
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42997618
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate (CID 98393872) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate is C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate?
The InChIKey is HWXQQLWEZFYIKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClF3N2O7S2/c1-14(22(31)29-16-5-3-15(4-6-16)24(26,27)28)37-23(32)20-13-19(11-12-21(20)25)39(35,36)30-17-7-9-18(10-8-17)38(2,33)34/h3-14,30H,1-2H3,(H,29,31)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate has a molecular weight of 605.01 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 98393872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).