ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate

C18H22N2O5S — CID 59419102

IUPACethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(N)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-2-24-18(21)9-6-12-25-17-13-14(19)10-11-16(17)20-26(22,23)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,20H,2,6,9,12,19H2,1H3
InChIKeyOCEFQHDWNTZDNR-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.79
Rot. Bonds9

About ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate

ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate (PubChem CID 59419102) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate
PubChem CID59419102
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(N)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-2-24-18(21)9-6-12-25-17-13-14(19)10-11-16(17)20-26(22,23)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,20H,2,6,9,12,19H2,1H3
InChIKeyOCEFQHDWNTZDNR-UHFFFAOYSA-N
XLogP2.79
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 2-[(4-amino-2-methoxyphenyl)sulfamoyl]acetate
CID 61456593
N-(2-amino-4-ethoxyphenyl)benzenesulfonamide
CID 91687393
4-(5-amino-2-benzamidophenoxy)butanoic acid
CID 59419070
ethyl 2-[4-[(2-ethoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126143243
[2-(benzenesulfonamido)phenyl] propanoate
CID 68830136
ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
CID 18796228
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
CID 89048060
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate?
The IUPAC name of ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate (CID 59419102) is ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate is CCOC(=O)CCCOc1cc(N)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate?
The InChIKey is OCEFQHDWNTZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-2-24-18(21)9-6-12-25-17-13-14(19)10-11-16(17)20-26(22,23)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,20H,2,6,9,12,19H2,1H3.
What are the key properties of ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate?
ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate has a molecular weight of 378.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate is sourced from PubChem (CID 59419102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).