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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 90987747
methyl 5-[[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 22219521
2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoic acid
CID 91159131
ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)anilino]acetate
CID 136610626
ethyl 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-propan-2-ylphenoxy]propanoate
CID 135610119
5-cyano-2-methoxy-N-[2-(2-phenylmethoxy-4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 18457002
2-[5-buta-1,3-dien-2-yl-2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 142903534
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109

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).