[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C17H13Cl2F2NO5S — CID 51468533

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2F2NO5S/c1-9(15(23)22-14-7-4-11(18)8-13(14)19)27-16(24)10-2-5-12(6-3-10)28(25,26)17(20)21/h2-9,17H,1H3,(H,22,23)/t9-/m1/s1
InChIKeyPAIGAYMGAWVZCT-SECBINFHSA-N
MW452.26 g/mol
LogP4.17
Rot. Bonds6

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 51468533) has the molecular formula C17H13Cl2F2NO5S and a molecular weight of 452.26 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID51468533
Molecular FormulaC17H13Cl2F2NO5S
Molecular Weight452.26 g/mol
Exact Mass450.99
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2F2NO5S/c1-9(15(23)22-14-7-4-11(18)8-13(14)19)27-16(24)10-2-5-12(6-3-10)28(25,26)17(20)21/h2-9,17H,1H3,(H,22,23)/t9-/m1/s1
InChIKeyPAIGAYMGAWVZCT-SECBINFHSA-N
XLogP4.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 46793533
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464649
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951876
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 51468533) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is PAIGAYMGAWVZCT-SECBINFHSA-N. The full InChI is InChI=1S/C17H13Cl2F2NO5S/c1-9(15(23)22-14-7-4-11(18)8-13(14)19)27-16(24)10-2-5-12(6-3-10)28(25,26)17(20)21/h2-9,17H,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 452.26 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 51468533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).