2-[N-(2-sulfooxyethyl)anilino]ethyl acetate

C12H17NO6S — CID 88713533

IUPAC2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO6S/c1-11(14)18-9-7-13(8-10-19-20(15,16)17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,16,17)
InChIKeyLGSDWJDGORQMSM-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.88
Rot. Bonds8

About 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate

2-[N-(2-sulfooxyethyl)anilino]ethyl acetate (PubChem CID 88713533) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
PubChem CID88713533
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO6S/c1-11(14)18-9-7-13(8-10-19-20(15,16)17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,16,17)
InChIKeyLGSDWJDGORQMSM-UHFFFAOYSA-N
XLogP0.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-decylanilino)ethyl acetate
CID 70658915
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
2-[N-(2-acetyloxyethyl)-3-(methanesulfonamido)anilino]ethyl acetate
CID 21455561
3-(N-benzylanilino)propyl acetate
CID 54183872
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873135
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323
4-(N-phenylanilino)butyl acetate
CID 2782353
[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
CID 71736094
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
CID 87508306
2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
CID 89334381
2-(N-[[N-(2-acetyloxyethyl)anilino]disulfanyl]anilino)ethyl prop-2-enoate
CID 177123986
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate (CID 88713533) is 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate is CC(=O)OCCN(CCOS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate?
The InChIKey is LGSDWJDGORQMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-11(14)18-9-7-13(8-10-19-20(15,16)17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,16,17).
What are the key properties of 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate?
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate has a molecular weight of 303.34 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-sulfooxyethyl)anilino]ethyl acetate is sourced from PubChem (CID 88713533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).