3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide

C21H19NO5S — CID 68828813

IUPAC3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESO=C(/C=C/C1=CC=CC(O)(NS(=O)(=O)c2cccc(O)c2)C1)c1ccccc1
InChIInChI=1S/C21H19NO5S/c23-18-9-4-10-19(14-18)28(26,27)22-21(25)13-5-6-16(15-21)11-12-20(24)17-7-2-1-3-8-17/h1-14,22-23,25H,15H2/b12-11+
InChIKeyIYTGTZNHKONFJL-VAWYXSNFSA-N
MW397.45 g/mol
LogP2.68
Rot. Bonds6

About 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide

3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide (PubChem CID 68828813) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
PubChem CID68828813
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESO=C(/C=C/C1=CC=CC(O)(NS(=O)(=O)c2cccc(O)c2)C1)c1ccccc1
InChIInChI=1S/C21H19NO5S/c23-18-9-4-10-19(14-18)28(26,27)22-21(25)13-5-6-16(15-21)11-12-20(24)17-7-2-1-3-8-17/h1-14,22-23,25H,15H2/b12-11+
InChIKeyIYTGTZNHKONFJL-VAWYXSNFSA-N
XLogP2.68
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide (CID 68828813) is 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide is O=C(/C=C/C1=CC=CC(O)(NS(=O)(=O)c2cccc(O)c2)C1)c1ccccc1.
What is the InChIKey of 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The InChIKey is IYTGTZNHKONFJL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-18-9-4-10-19(14-18)28(26,27)22-21(25)13-5-6-16(15-21)11-12-20(24)17-7-2-1-3-8-17/h1-14,22-23,25H,15H2/b12-11+.
What are the key properties of 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide has a molecular weight of 397.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 68828813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).