3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide

C16H13Cl2NO4S — CID 69281379

IUPAC3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C16H13Cl2NO4S/c1-10(20)2-3-11-4-6-13(7-5-11)19-24(22,23)15-9-12(17)8-14(18)16(15)21/h2-9,19,21H,1H3/b3-2+
InChIKeyWQSBQNJNRGXKPJ-NSCUHMNNSA-N
MW386.26 g/mol
LogP4.10
Rot. Bonds5

About 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide

3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide (PubChem CID 69281379) has the molecular formula C16H13Cl2NO4S and a molecular weight of 386.26 g/mol. Its IUPAC name is 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide
PubChem CID69281379
Molecular FormulaC16H13Cl2NO4S
Molecular Weight386.26 g/mol
Exact Mass384.99
IUPAC Name3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C16H13Cl2NO4S/c1-10(20)2-3-11-4-6-13(7-5-11)19-24(22,23)15-9-12(17)8-14(18)16(15)21/h2-9,19,21H,1H3/b3-2+
InChIKeyWQSBQNJNRGXKPJ-NSCUHMNNSA-N
XLogP4.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-N-hydroxyprop-2-enamide
CID 22986769
3-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-N-hydroxyprop-2-enamide
CID 74014269
3,5-dichloro-N-(6-chloro-3-pyridinyl)-2-hydroxybenzenesulfonamide
CID 74227839
3,5-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxybenzenesulfonamide
CID 3751185
N-[3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 25036035
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
CID 67086478
3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide
CID 74228383
ethyl (E)-3-[4-[(2-chloro-4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 32676711
methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
CID 127051723
4-tert-butyl-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide;3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide;2,4-dichloro-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide;3,4-dichloro-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide;4-methoxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide;4-methyl-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide;N-[4-[(E)-3-oxobut-1-enyl]phenyl]pyridine-3-sulfonamide;N-[4-[(E)-3-oxobut-1-enyl]phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 158867627
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
3,5-dichloro-2-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide
CID 22763232

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide (CID 69281379) is 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide is CC(=O)/C=C/c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide?
The InChIKey is WQSBQNJNRGXKPJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13Cl2NO4S/c1-10(20)2-3-11-4-6-13(7-5-11)19-24(22,23)15-9-12(17)8-14(18)16(15)21/h2-9,19,21H,1H3/b3-2+.
What are the key properties of 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide?
3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide has a molecular weight of 386.26 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69281379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).