[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

C21H17N3O5S2 — CID 3891136

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H17N3O5S2/c1-14(20(25)23-18-5-2-4-15(12-18)13-22)29-21(26)16-7-9-17(10-8-16)24-31(27,28)19-6-3-11-30-19/h2-12,14,24H,1H3,(H,23,25)
InChIKeyFPRUVRPLPYCXBX-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.60
Rot. Bonds7

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 3891136) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID3891136
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H17N3O5S2/c1-14(20(25)23-18-5-2-4-15(12-18)13-22)29-21(26)16-7-9-17(10-8-16)24-31(27,28)19-6-3-11-30-19/h2-12,14,24H,1H3,(H,23,25)
InChIKeyFPRUVRPLPYCXBX-UHFFFAOYSA-N
XLogP3.60
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[(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
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 24587875
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 3891136) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is FPRUVRPLPYCXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-14(20(25)23-18-5-2-4-15(12-18)13-22)29-21(26)16-7-9-17(10-8-16)24-31(27,28)19-6-3-11-30-19/h2-12,14,24H,1H3,(H,23,25).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 455.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 3891136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).