ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C23H28N2O6S — CID 5323261

IUPACethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H28N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-7,12-15,19-20H,2,8-11,16-17H2,1H3
InChIKeyOSHLNLJZZDUYAQ-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.16
Rot. Bonds9

About ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 5323261) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID5323261
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Nameethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H28N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-7,12-15,19-20H,2,8-11,16-17H2,1H3
InChIKeyOSHLNLJZZDUYAQ-UHFFFAOYSA-N
XLogP4.16
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 5323261) is ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is OSHLNLJZZDUYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-7,12-15,19-20H,2,8-11,16-17H2,1H3.
What are the key properties of ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 5323261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).