ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate

C15H22N2O6S — CID 174388900

IUPACethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate
SMILESCCOC(=O)CCC(CS(N)(=O)=O)[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6S/c1-3-23-15(18)9-6-13(10-24(16,21)22)11(2)12-4-7-14(8-5-12)17(19)20/h4-5,7-8,11,13H,3,6,9-10H2,1-2H3,(H2,16,21,22)/t11-,13?/m1/s1
InChIKeyQUMUUZZPKKZTBW-JTDNENJMSA-N
MW358.42 g/mol
LogP1.95
Rot. Bonds9

About ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate

ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate (PubChem CID 174388900) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate
PubChem CID174388900
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Nameethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate
SMILESCCOC(=O)CCC(CS(N)(=O)=O)[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6S/c1-3-23-15(18)9-6-13(10-24(16,21)22)11(2)12-4-7-14(8-5-12)17(19)20/h4-5,7-8,11,13H,3,6,9-10H2,1-2H3,(H2,16,21,22)/t11-,13?/m1/s1
InChIKeyQUMUUZZPKKZTBW-JTDNENJMSA-N
XLogP1.95
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate?
The IUPAC name of ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate (CID 174388900) is ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate.
What is the SMILES notation for ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate?
The canonical SMILES for ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate is CCOC(=O)CCC(CS(N)(=O)=O)[C@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate?
The InChIKey is QUMUUZZPKKZTBW-JTDNENJMSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-3-23-15(18)9-6-13(10-24(16,21)22)11(2)12-4-7-14(8-5-12)17(19)20/h4-5,7-8,11,13H,3,6,9-10H2,1-2H3,(H2,16,21,22)/t11-,13?/m1/s1.
What are the key properties of ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate?
ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate has a molecular weight of 358.42 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(4-nitrophenyl)-4-(sulfamoylmethyl)hexanoate is sourced from PubChem (CID 174388900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).