ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate

C18H20N2O6S — CID 5063711

IUPACethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6S/c1-2-26-18(21)12-13-19(14-15-6-4-3-5-7-15)27(24,25)17-10-8-16(9-11-17)20(22)23/h3-11H,2,12-14H2,1H3
InChIKeyGCSAVBFGCIKHQI-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.74
Rot. Bonds9

About ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate

ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 5063711) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID5063711
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Nameethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O6S/c1-2-26-18(21)12-13-19(14-15-6-4-3-5-7-15)27(24,25)17-10-8-16(9-11-17)20(22)23/h3-11H,2,12-14H2,1H3
InChIKeyGCSAVBFGCIKHQI-UHFFFAOYSA-N
XLogP2.74
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.74
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 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate (CID 5063711) is ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is GCSAVBFGCIKHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-2-26-18(21)12-13-19(14-15-6-4-3-5-7-15)27(24,25)17-10-8-16(9-11-17)20(22)23/h3-11H,2,12-14H2,1H3.
What are the key properties of ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate?
ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 392.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 5063711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).