3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide

C21H17NO5S — CID 68828817

IUPAC3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(O)c2)c1O)c1ccccc1
InChIInChI=1S/C21H17NO5S/c23-17-9-5-10-18(14-17)28(26,27)22-19-11-4-8-16(21(19)25)12-13-20(24)15-6-2-1-3-7-15/h1-14,22-23,25H/b13-12+
InChIKeyKDVXAPQDGJFBEI-OUKQBFOZSA-N
MW395.44 g/mol
LogP3.79
Rot. Bonds6

About 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide

3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide (PubChem CID 68828817) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide
PubChem CID68828817
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(O)c2)c1O)c1ccccc1
InChIInChI=1S/C21H17NO5S/c23-17-9-5-10-18(14-17)28(26,27)22-19-11-4-8-16(21(19)25)12-13-20(24)15-6-2-1-3-7-15/h1-14,22-23,25H/b13-12+
InChIKeyKDVXAPQDGJFBEI-OUKQBFOZSA-N
XLogP3.79
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10819051
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
3-hydroxy-N-[1-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
CID 68828813
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
4-hydroxy-N-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660328
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide
CID 68828398
N-[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 68660292
3-(2-amino-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 174590880
3-(2-hydroxyphenyl)-1-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 2749298
N-(2,5-difluorophenyl)-3-hydroxybenzenesulfonamide
CID 81258697
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide (CID 68828817) is 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide is O=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(O)c2)c1O)c1ccccc1.
What is the InChIKey of 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide?
The InChIKey is KDVXAPQDGJFBEI-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H17NO5S/c23-17-9-5-10-18(14-17)28(26,27)22-19-11-4-8-16(21(19)25)12-13-20(24)15-6-2-1-3-7-15/h1-14,22-23,25H/b13-12+.
What are the key properties of 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide?
3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide has a molecular weight of 395.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68828817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).