ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate

C18H24N2O7S — CID 3250626

IUPACethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)NC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O7S/c1-2-27-17(21)12-28(25,26)16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22)
InChIKeyINIXXFXPOUVBFT-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.38
Rot. Bonds7

About ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate

ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate (PubChem CID 3250626) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
PubChem CID3250626
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)NC2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O7S/c1-2-27-17(21)12-28(25,26)16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22)
InChIKeyINIXXFXPOUVBFT-UHFFFAOYSA-N
XLogP2.38
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate (CID 3250626) is ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(C(=O)NC2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
The InChIKey is INIXXFXPOUVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-2-27-17(21)12-28(25,26)16-10-9-13(11-15(16)20(23)24)18(22)19-14-7-5-3-4-6-8-14/h9-11,14H,2-8,12H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate has a molecular weight of 412.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate is sourced from PubChem (CID 3250626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).