[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

C21H20N2O5S2 — CID 55352238

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H20N2O5S2/c1-15(20(24)23(2)18-7-4-3-5-8-18)28-21(25)16-10-12-17(13-11-16)22-30(26,27)19-9-6-14-29-19/h3-15,22H,1-2H3
InChIKeyAZZQXROELJGYEU-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.76
Rot. Bonds7

About [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 55352238) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID55352238
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H20N2O5S2/c1-15(20(24)23(2)18-7-4-3-5-8-18)28-21(25)16-10-12-17(13-11-16)22-30(26,27)19-9-6-14-29-19/h3-15,22H,1-2H3
InChIKeyAZZQXROELJGYEU-UHFFFAOYSA-N
XLogP3.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97064358
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 24587875
N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986152
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2389509
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 5228591
[(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
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429425
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 3891136

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 55352238) is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is AZZQXROELJGYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-15(20(24)23(2)18-7-4-3-5-8-18)28-21(25)16-10-12-17(13-11-16)22-30(26,27)19-9-6-14-29-19/h3-15,22H,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 55352238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).