[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

C21H23N3O5S2 — CID 16539388

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H23N3O5S2/c1-15(19(25)23-21(14-22)11-5-2-6-12-21)29-20(26)16-8-3-4-9-17(16)24-31(27,28)18-10-7-13-30-18/h3-4,7-10,13,15,24H,2,5-6,11-12H2,1H3,(H,23,25)
InChIKeyGJRINKZDJDWTED-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.44
Rot. Bonds7

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 16539388) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID16539388
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H23N3O5S2/c1-15(19(25)23-21(14-22)11-5-2-6-12-21)29-20(26)16-8-3-4-9-17(16)24-31(27,28)18-10-7-13-30-18/h3-4,7-10,13,15,24H,2,5-6,11-12H2,1H3,(H,23,25)
InChIKeyGJRINKZDJDWTED-UHFFFAOYSA-N
XLogP3.44
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602942
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539374
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539376
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18170091
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
N-(1-cyanocycloheptyl)thiophene-2-sulfonamide
CID 61123105

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 16539388) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is GJRINKZDJDWTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-15(19(25)23-21(14-22)11-5-2-6-12-21)29-20(26)16-8-3-4-9-17(16)24-31(27,28)18-10-7-13-30-18/h3-4,7-10,13,15,24H,2,5-6,11-12H2,1H3,(H,23,25).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 461.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 16539388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).