ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate

C13H19NO5S — CID 81259857

IUPACethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C13H19NO5S/c1-3-19-13(15)8-5-9-14-20(16,17)12-7-4-6-11(10-12)18-2/h4,6-7,10,14H,3,5,8-9H2,1-2H3
InChIKeyXDJHWTCNVNLUMM-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.32
Rot. Bonds8

About ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate

ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate (PubChem CID 81259857) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
PubChem CID81259857
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C13H19NO5S/c1-3-19-13(15)8-5-9-14-20(16,17)12-7-4-6-11(10-12)18-2/h4,6-7,10,14H,3,5,8-9H2,1-2H3
InChIKeyXDJHWTCNVNLUMM-UHFFFAOYSA-N
XLogP1.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
CID 103485778
3-methoxy-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 81259985
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385
[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate (CID 81259857) is ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate?
The InChIKey is XDJHWTCNVNLUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-19-13(15)8-5-9-14-20(16,17)12-7-4-6-11(10-12)18-2/h4,6-7,10,14H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate?
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate has a molecular weight of 301.36 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 81259857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).