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

C15H24N2O4S — CID 174389129

IUPACethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate
SMILESCCOC(=O)CCC(CS(N)(=O)=O)[C@H](C)c1ccc(N)cc1
InChIInChI=1S/C15H24N2O4S/c1-3-21-15(18)9-6-13(10-22(17,19)20)11(2)12-4-7-14(16)8-5-12/h4-5,7-8,11,13H,3,6,9-10,16H2,1-2H3,(H2,17,19,20)/t11-,13?/m1/s1
InChIKeyRWYXEXQEHKFOQD-JTDNENJMSA-N
MW328.43 g/mol
LogP1.62
Rot. Bonds8

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

ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate (PubChem CID 174389129) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate
PubChem CID174389129
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Nameethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate
SMILESCCOC(=O)CCC(CS(N)(=O)=O)[C@H](C)c1ccc(N)cc1
InChIInChI=1S/C15H24N2O4S/c1-3-21-15(18)9-6-13(10-22(17,19)20)11(2)12-4-7-14(16)8-5-12/h4-5,7-8,11,13H,3,6,9-10,16H2,1-2H3,(H2,17,19,20)/t11-,13?/m1/s1
InChIKeyRWYXEXQEHKFOQD-JTDNENJMSA-N
XLogP1.62
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate?
The IUPAC name of ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate (CID 174389129) is ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate.
What is the SMILES notation for ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate?
The canonical SMILES for ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate is CCOC(=O)CCC(CS(N)(=O)=O)[C@H](C)c1ccc(N)cc1.
What is the InChIKey of ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate?
The InChIKey is RWYXEXQEHKFOQD-JTDNENJMSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-3-21-15(18)9-6-13(10-22(17,19)20)11(2)12-4-7-14(16)8-5-12/h4-5,7-8,11,13H,3,6,9-10,16H2,1-2H3,(H2,17,19,20)/t11-,13?/m1/s1.
What are the key properties of ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate?
ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate has a molecular weight of 328.43 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate is sourced from PubChem (CID 174389129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).