ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate

C14H20BrNO4S — CID 60661355

IUPACethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
SMILESCCOC(=O)CCCNCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO4S/c1-2-20-14(17)4-3-9-16-10-11-21(18,19)13-7-5-12(15)6-8-13/h5-8,16H,2-4,9-11H2,1H3
InChIKeyPGOPZRUGHJSQAG-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.16
Rot. Bonds9

About ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate

ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate (PubChem CID 60661355) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
PubChem CID60661355
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Nameethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
SMILESCCOC(=O)CCCNCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO4S/c1-2-20-14(17)4-3-9-16-10-11-21(18,19)13-7-5-12(15)6-8-13/h5-8,16H,2-4,9-11H2,1H3
InChIKeyPGOPZRUGHJSQAG-UHFFFAOYSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.16
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

N'-[2-(4-bromophenyl)sulfonylethyl]ethane-1,2-diamine
CID 69274920
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
N-[2-(4-bromophenyl)sulfonylethyl]-2-methoxyethanamine
CID 103603052
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
CID 94780639
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
CID 102603505
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
2-(4-bromophenyl)sulfonyl-N-methylethanamine
CID 60641137
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate?
The IUPAC name of ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate (CID 60661355) is ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate.
What is the SMILES notation for ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate?
The canonical SMILES for ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate is CCOC(=O)CCCNCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate?
The InChIKey is PGOPZRUGHJSQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-2-20-14(17)4-3-9-16-10-11-21(18,19)13-7-5-12(15)6-8-13/h5-8,16H,2-4,9-11H2,1H3.
What are the key properties of ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate?
ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate has a molecular weight of 378.29 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate is sourced from PubChem (CID 60661355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).