ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate

C25H33NO5S — CID 19020040

IUPACethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate
SMILESCCOC(=O)CN(C)c1ccc(/C=C/c2ccc(S(=O)(=O)CCCCCCO)cc2)cc1
InChIInChI=1S/C25H33NO5S/c1-3-31-25(28)20-26(2)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)32(29,30)19-7-5-4-6-18-27/h8-17,27H,3-7,18-20H2,1-2H3/b9-8+
InChIKeyNITAKTVQVFNMQD-CMDGGOBGSA-N
MW459.61 g/mol
LogP4.18
Rot. Bonds13

About ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate

ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate (PubChem CID 19020040) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate
PubChem CID19020040
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Nameethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate
SMILESCCOC(=O)CN(C)c1ccc(/C=C/c2ccc(S(=O)(=O)CCCCCCO)cc2)cc1
InChIInChI=1S/C25H33NO5S/c1-3-31-25(28)20-26(2)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)32(29,30)19-7-5-4-6-18-27/h8-17,27H,3-7,18-20H2,1-2H3/b9-8+
InChIKeyNITAKTVQVFNMQD-CMDGGOBGSA-N
XLogP4.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate (CID 19020040) is ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate is CCOC(=O)CN(C)c1ccc(/C=C/c2ccc(S(=O)(=O)CCCCCCO)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate?
The InChIKey is NITAKTVQVFNMQD-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-3-31-25(28)20-26(2)23-14-10-21(11-15-23)8-9-22-12-16-24(17-13-22)32(29,30)19-7-5-4-6-18-27/h8-17,27H,3-7,18-20H2,1-2H3/b9-8+.
What are the key properties of ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate?
ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate has a molecular weight of 459.61 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-[4-(6-hydroxyhexylsulfonyl)phenyl]ethenyl]-N-methylanilino]acetate is sourced from PubChem (CID 19020040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).