2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide

C22H26N4O4S — CID 135370206

IUPAC2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide
SMILESNC(=O)c1cc(/C=C/C(=O)NC2CCCCC2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIInChI=1S/C22H26N4O4S/c23-21-18(15-7-9-17(10-8-15)31(25,29)30)12-14(13-19(21)22(24)28)6-11-20(27)26-16-4-2-1-3-5-16/h6-13,16H,1-5,23H2,(H2,24,28)(H,26,27)(H2,25,29,30)/b11-6+
InChIKeyVLUVZIJMZITWAY-IZZDOVSWSA-N
MW442.54 g/mol
LogP2.14
Rot. Bonds6

About 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide

2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide (PubChem CID 135370206) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide
PubChem CID135370206
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide
SMILESNC(=O)c1cc(/C=C/C(=O)NC2CCCCC2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIInChI=1S/C22H26N4O4S/c23-21-18(15-7-9-17(10-8-15)31(25,29)30)12-14(13-19(21)22(24)28)6-11-20(27)26-16-4-2-1-3-5-16/h6-13,16H,1-5,23H2,(H2,24,28)(H,26,27)(H2,25,29,30)/b11-6+
InChIKeyVLUVZIJMZITWAY-IZZDOVSWSA-N
XLogP2.14
TPSA158.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide?
The IUPAC name of 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide (CID 135370206) is 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide?
The canonical SMILES for 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide is NC(=O)c1cc(/C=C/C(=O)NC2CCCCC2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N.
What is the InChIKey of 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide?
The InChIKey is VLUVZIJMZITWAY-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H26N4O4S/c23-21-18(15-7-9-17(10-8-15)31(25,29)30)12-14(13-19(21)22(24)28)6-11-20(27)26-16-4-2-1-3-5-16/h6-13,16H,1-5,23H2,(H2,24,28)(H,26,27)(H2,25,29,30)/b11-6+.
What are the key properties of 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide?
2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide has a molecular weight of 442.54 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(E)-3-(cyclohexylamino)-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 135370206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).