[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C21H24N4O6S — CID 2571054

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H24N4O6S/c1-14-10-16(15(2)25(14)8-9-30-3)11-17(12-22)21(27)31-13-20(26)24-18-4-6-19(7-5-18)32(23,28)29/h4-7,10-11H,8-9,13H2,1-3H3,(H,24,26)(H2,23,28,29)/b17-11+
InChIKeyDHVUKNZXDYEQKN-GZTJUZNOSA-N
MW460.51 g/mol
LogP1.49
Rot. Bonds9

About [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 2571054) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID2571054
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H24N4O6S/c1-14-10-16(15(2)25(14)8-9-30-3)11-17(12-22)21(27)31-13-20(26)24-18-4-6-19(7-5-18)32(23,28)29/h4-7,10-11H,8-9,13H2,1-3H3,(H,24,26)(H2,23,28,29)/b17-11+
InChIKeyDHVUKNZXDYEQKN-GZTJUZNOSA-N
XLogP1.49
TPSA153.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 2571054) is [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is DHVUKNZXDYEQKN-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-14-10-16(15(2)25(14)8-9-30-3)11-17(12-22)21(27)31-13-20(26)24-18-4-6-19(7-5-18)32(23,28)29/h4-7,10-11H,8-9,13H2,1-3H3,(H,24,26)(H2,23,28,29)/b17-11+.
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 460.51 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 2571054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).