[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

C20H16Cl2N2O5S2 — CID 5228591

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H16Cl2N2O5S2/c1-12(19(25)23-17-10-14(21)9-15(22)11-17)29-20(26)13-4-6-16(7-5-13)24-31(27,28)18-3-2-8-30-18/h2-12,24H,1H3,(H,23,25)
InChIKeyBNRIJHHWNWBPNZ-UHFFFAOYSA-N
MW499.40 g/mol
LogP5.04
Rot. Bonds7

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 5228591) has the molecular formula C20H16Cl2N2O5S2 and a molecular weight of 499.40 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID5228591
Molecular FormulaC20H16Cl2N2O5S2
Molecular Weight499.40 g/mol
Exact Mass497.99
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H16Cl2N2O5S2/c1-12(19(25)23-17-10-14(21)9-15(22)11-17)29-20(26)13-4-6-16(7-5-13)24-31(27,28)18-3-2-8-30-18/h2-12,24H,1H3,(H,23,25)
InChIKeyBNRIJHHWNWBPNZ-UHFFFAOYSA-N
XLogP5.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2389509
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916539
[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916538
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 3891136
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 24587875
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4223413
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97064358
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2450054
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2409409
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 55352238

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 5228591) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is BNRIJHHWNWBPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S2/c1-12(19(25)23-17-10-14(21)9-15(22)11-17)29-20(26)13-4-6-16(7-5-13)24-31(27,28)18-3-2-8-30-18/h2-12,24H,1H3,(H,23,25).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 499.40 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 5228591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).