[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C17H21N3O8S — CID 2648672

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O8S/c1-29(26,27)14-8-7-11(9-13(14)20(24)25)16(22)28-10-15(21)19-17(23)18-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,18,19,21,23)
InChIKeyNSVSPRIFPZGULD-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.31
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2648672) has the molecular formula C17H21N3O8S and a molecular weight of 427.44 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2648672
Molecular FormulaC17H21N3O8S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O8S/c1-29(26,27)14-8-7-11(9-13(14)20(24)25)16(22)28-10-15(21)19-17(23)18-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,18,19,21,23)
InChIKeyNSVSPRIFPZGULD-UHFFFAOYSA-N
XLogP1.31
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2648672) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is NSVSPRIFPZGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O8S/c1-29(26,27)14-8-7-11(9-13(14)20(24)25)16(22)28-10-15(21)19-17(23)18-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,18,19,21,23).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 427.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2648672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).