[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

C19H19ClF2N2O5S — CID 16528277

IUPAC[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H19ClF2N2O5S/c1-10-5-6-12(30(27,28)24(3)4)7-17(10)23-18(25)11(2)29-19(26)13-8-15(21)16(22)9-14(13)20/h5-9,11H,1-4H3,(H,23,25)
InChIKeyBKMRWRJOPOHLKO-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.36
Rot. Bonds6

About [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 16528277) has the molecular formula C19H19ClF2N2O5S and a molecular weight of 460.89 g/mol. Its IUPAC name is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID16528277
Molecular FormulaC19H19ClF2N2O5S
Molecular Weight460.89 g/mol
Exact Mass460.07
IUPAC Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H19ClF2N2O5S/c1-10-5-6-12(30(27,28)24(3)4)7-17(10)23-18(25)11(2)29-19(26)13-8-15(21)16(22)9-14(13)20/h5-9,11H,1-4H3,(H,23,25)
InChIKeyBKMRWRJOPOHLKO-UHFFFAOYSA-N
XLogP3.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 16523214
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825203
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825202
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 16531533
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 5017132
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
2-(4-bromo-2-chlorophenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 16528143

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 16528277) is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is BKMRWRJOPOHLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O5S/c1-10-5-6-12(30(27,28)24(3)4)7-17(10)23-18(25)11(2)29-19(26)13-8-15(21)16(22)9-14(13)20/h5-9,11H,1-4H3,(H,23,25).
What are the key properties of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 460.89 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 16528277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).