[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

C20H16ClFN2O5S2 — CID 16539374

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O5S2/c1-12(19(25)23-17-9-8-13(22)11-15(17)21)29-20(26)14-5-2-3-6-16(14)24-31(27,28)18-7-4-10-30-18/h2-12,24H,1H3,(H,23,25)
InChIKeyDWPGSWKLKFFVJZ-UHFFFAOYSA-N
MW482.94 g/mol
LogP4.53
Rot. Bonds7

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 16539374) has the molecular formula C20H16ClFN2O5S2 and a molecular weight of 482.94 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID16539374
Molecular FormulaC20H16ClFN2O5S2
Molecular Weight482.94 g/mol
Exact Mass482.02
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O5S2/c1-12(19(25)23-17-9-8-13(22)11-15(17)21)29-20(26)14-5-2-3-6-16(14)24-31(27,28)18-7-4-10-30-18/h2-12,24H,1H3,(H,23,25)
InChIKeyDWPGSWKLKFFVJZ-UHFFFAOYSA-N
XLogP4.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 98408518
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55385400
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856291
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 25040906
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 98409622
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539388
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 16539374) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is DWPGSWKLKFFVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5S2/c1-12(19(25)23-17-9-8-13(22)11-15(17)21)29-20(26)14-5-2-3-6-16(14)24-31(27,28)18-7-4-10-30-18/h2-12,24H,1H3,(H,23,25).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 482.94 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 16539374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).