(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide

C21H20N2O4S — CID 88950309

IUPAC(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(S(=O)(=O)N(C2=CCCC=C2)c2ccccc2)c1)NO
InChIInChI=1S/C21H20N2O4S/c24-21(22-25)15-14-17-8-7-13-20(16-17)28(26,27)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-5,7-16,25H,2,6H2,(H,22,24)/b15-14+
InChIKeyAJEORVDPKFDQDZ-CCEZHUSRSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds6

About (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 88950309) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID88950309
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(S(=O)(=O)N(C2=CCCC=C2)c2ccccc2)c1)NO
InChIInChI=1S/C21H20N2O4S/c24-21(22-25)15-14-17-8-7-13-20(16-17)28(26,27)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-5,7-16,25H,2,6H2,(H,22,24)/b15-14+
InChIKeyAJEORVDPKFDQDZ-CCEZHUSRSA-N
XLogP3.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[bromo(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 91552459
3-[3-[fluoro-(4-fluorophenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 173039541
(E)-N-methyl-3-[3-[methyl(phenyl)sulfamoyl]phenyl]prop-2-enamide
CID 20780494
(E)-N-hydroxy-3-[3-[[(1R,2S)-2-phenylcyclopropyl]sulfamoyl]phenyl]prop-2-enamide
CID 172652640
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
CID 91549188
(E)-N-hydroxy-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10127245
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid
CID 166063359
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide (CID 88950309) is (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(S(=O)(=O)N(C2=CCCC=C2)c2ccccc2)c1)NO.
What is the InChIKey of (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is AJEORVDPKFDQDZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-21(22-25)15-14-17-8-7-13-20(16-17)28(26,27)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-5,7-16,25H,2,6H2,(H,22,24)/b15-14+.
What are the key properties of (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 396.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[cyclohexa-1,5-dien-1-yl(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 88950309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).