[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate

C27H35N3O6S — CID 4841740

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H35N3O6S/c1-3-4-18-30(23-15-9-6-10-16-23)37(34,35)24-17-11-12-21(19-24)26(32)36-20(2)25(31)29-27(33)28-22-13-7-5-8-14-22/h6,9-12,15-17,19-20,22H,3-5,7-8,13-14,18H2,1-2H3,(H2,28,29,31,33)
InChIKeyMRJSWMSMRWWAEC-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.39
Rot. Bonds10

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate (PubChem CID 4841740) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
PubChem CID4841740
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H35N3O6S/c1-3-4-18-30(23-15-9-6-10-16-23)37(34,35)24-17-11-12-21(19-24)26(32)36-20(2)25(31)29-27(33)28-22-13-7-5-8-14-22/h6,9-12,15-17,19-20,22H,3-5,7-8,13-14,18H2,1-2H3,(H2,28,29,31,33)
InChIKeyMRJSWMSMRWWAEC-UHFFFAOYSA-N
XLogP4.39
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 98418982
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065157
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998692
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7506538
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate (CID 4841740) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate is CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)c1.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
The InChIKey is MRJSWMSMRWWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-3-4-18-30(23-15-9-6-10-16-23)37(34,35)24-17-11-12-21(19-24)26(32)36-20(2)25(31)29-27(33)28-22-13-7-5-8-14-22/h6,9-12,15-17,19-20,22H,3-5,7-8,13-14,18H2,1-2H3,(H2,28,29,31,33).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate has a molecular weight of 529.66 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4841740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).