ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate

C22H27N3O5S — CID 86595216

IUPACethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate
SMILESCCOC(=O)CNc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)14-24-19-12-18(15(2)3)7-6-17(19)9-10-25-31(28,29)21-11-16(13-23)5-8-20(21)26/h5-8,11-12,15,24-26H,4,9-10,14H2,1-3H3
InChIKeyXNNRSYHGJPYQTF-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.88
Rot. Bonds10

About ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate

ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate (PubChem CID 86595216) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate
PubChem CID86595216
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate
SMILESCCOC(=O)CNc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)14-24-19-12-18(15(2)3)7-6-17(19)9-10-25-31(28,29)21-11-16(13-23)5-8-20(21)26/h5-8,11-12,15,24-26H,4,9-10,14H2,1-3H3
InChIKeyXNNRSYHGJPYQTF-UHFFFAOYSA-N
XLogP2.88
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate?
The IUPAC name of ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate (CID 86595216) is ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate is CCOC(=O)CNc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1O.
What is the InChIKey of ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate?
The InChIKey is XNNRSYHGJPYQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-4-30-22(27)14-24-19-12-18(15(2)3)7-6-17(19)9-10-25-31(28,29)21-11-16(13-23)5-8-20(21)26/h5-8,11-12,15,24-26H,4,9-10,14H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate?
ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate has a molecular weight of 445.54 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylanilino]acetate is sourced from PubChem (CID 86595216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).