ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate

C21H26N2O6S — CID 12004470

IUPACethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6S/c1-2-29-21(24)11-7-4-8-16-22(17-18-9-5-3-6-10-18)30(27,28)20-14-12-19(13-15-20)23(25)26/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3
InChIKeyURLKMWVWDMKVHD-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.91
Rot. Bonds12

About ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate

ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate (PubChem CID 12004470) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate
PubChem CID12004470
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O6S/c1-2-29-21(24)11-7-4-8-16-22(17-18-9-5-3-6-10-18)30(27,28)20-14-12-19(13-15-20)23(25)26/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3
InChIKeyURLKMWVWDMKVHD-UHFFFAOYSA-N
XLogP3.91
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate?
The IUPAC name of ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate (CID 12004470) is ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate.
What is the SMILES notation for ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate?
The canonical SMILES for ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate is CCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate?
The InChIKey is URLKMWVWDMKVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-2-29-21(24)11-7-4-8-16-22(17-18-9-5-3-6-10-18)30(27,28)20-14-12-19(13-15-20)23(25)26/h3,5-6,9-10,12-15H,2,4,7-8,11,16-17H2,1H3.
What are the key properties of ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate?
ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate has a molecular weight of 434.51 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[benzyl-(4-nitrophenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 12004470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).