[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

C19H24N2O5S — CID 42922356

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C19H24N2O5S/c1-3-12-20-27(24,25)17-11-7-8-15(13-17)19(23)26-14(2)18(22)21-16-9-5-4-6-10-16/h1,7-8,11,13-14,16,20H,4-6,9-10,12H2,2H3,(H,21,22)
InChIKeyWNDWHHLMXXEGBG-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.59
Rot. Bonds7

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 42922356) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID42922356
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C19H24N2O5S/c1-3-12-20-27(24,25)17-11-7-8-15(13-17)19(23)26-14(2)18(22)21-16-9-5-4-6-10-16/h1,7-8,11,13-14,16,20H,4-6,9-10,12H2,2H3,(H,21,22)
InChIKeyWNDWHHLMXXEGBG-UHFFFAOYSA-N
XLogP1.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988493
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 124828504
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55480575
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 7976489
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 7838656
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 42922356) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is WNDWHHLMXXEGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-3-12-20-27(24,25)17-11-7-8-15(13-17)19(23)26-14(2)18(22)21-16-9-5-4-6-10-16/h1,7-8,11,13-14,16,20H,4-6,9-10,12H2,2H3,(H,21,22).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 392.48 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 42922356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).