[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate

C19H27N3O7S — CID 55323822

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C19H27N3O7S/c1-13(22-30(26,27)16-10-8-15(28-2)9-11-16)18(24)29-12-17(23)21-19(25)20-14-6-4-3-5-7-14/h8-11,13-14,22H,3-7,12H2,1-2H3,(H2,20,21,23,25)
InChIKeyCHEXIDHHTVMMAU-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.06
Rot. Bonds8

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55323822) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55323822
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C19H27N3O7S/c1-13(22-30(26,27)16-10-8-15(28-2)9-11-16)18(24)29-12-17(23)21-19(25)20-14-6-4-3-5-7-14/h8-11,13-14,22H,3-7,12H2,1-2H3,(H2,20,21,23,25)
InChIKeyCHEXIDHHTVMMAU-UHFFFAOYSA-N
XLogP1.06
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323799
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843322
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849453
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927812
2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-cycloheptylacetamide
CID 1307702
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55323822) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is CHEXIDHHTVMMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O7S/c1-13(22-30(26,27)16-10-8-15(28-2)9-11-16)18(24)29-12-17(23)21-19(25)20-14-6-4-3-5-7-14/h8-11,13-14,22H,3-7,12H2,1-2H3,(H2,20,21,23,25).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 441.51 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55323822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).