[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

C17H13ClF2N2O5S — CID 55504915

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SC(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClF2N2O5S/c1-9(15(23)21-14-7-4-11(22(25)26)8-13(14)18)27-16(24)10-2-5-12(6-3-10)28-17(19)20/h2-9,17H,1H3,(H,21,23)
InChIKeyYYKFUCOEWMWHFL-UHFFFAOYSA-N
MW430.82 g/mol
LogP4.75
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 55504915) has the molecular formula C17H13ClF2N2O5S and a molecular weight of 430.82 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID55504915
Molecular FormulaC17H13ClF2N2O5S
Molecular Weight430.82 g/mol
Exact Mass430.02
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccc(SC(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClF2N2O5S/c1-9(15(23)21-14-7-4-11(22(25)26)8-13(14)18)27-16(24)10-2-5-12(6-3-10)28-17(19)20/h2-9,17H,1H3,(H,21,23)
InChIKeyYYKFUCOEWMWHFL-UHFFFAOYSA-N
XLogP4.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519407
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8956824
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16958541
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate (CID 55504915) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is CC(OC(=O)c1ccc(SC(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is YYKFUCOEWMWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O5S/c1-9(15(23)21-14-7-4-11(22(25)26)8-13(14)18)27-16(24)10-2-5-12(6-3-10)28-17(19)20/h2-9,17H,1H3,(H,21,23).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 430.82 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 55504915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).