N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide

C28H23NO5S — CID 2956443

IUPACN-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(/C(C(=O)c3ccccc3)=C(/O)c3ccccc3)c2)cc1
InChIInChI=1S/C28H23NO5S/c1-19-12-15-23(16-13-19)35(33,34)29-22-14-17-25(30)24(18-22)26(27(31)20-8-4-2-5-9-20)28(32)21-10-6-3-7-11-21/h2-18,29-31H,1H3/b27-26-
InChIKeyMRPGNTBZVTUVNN-RQZHXJHFSA-N
MW485.56 g/mol
LogP5.81
Rot. Bonds7

About N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 2956443) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID2956443
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC NameN-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(/C(C(=O)c3ccccc3)=C(/O)c3ccccc3)c2)cc1
InChIInChI=1S/C28H23NO5S/c1-19-12-15-23(16-13-19)35(33,34)29-22-14-17-25(30)24(18-22)26(27(31)20-8-4-2-5-9-20)28(32)21-10-6-3-7-11-21/h2-18,29-31H,1H3/b27-26-
InChIKeyMRPGNTBZVTUVNN-RQZHXJHFSA-N
XLogP5.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-phenylbenzamide
CID 92683065
N-[4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]phenyl]benzenesulfonamide
CID 6366416
5-[[3-(benzenesulfonamido)phenyl]sulfamoyl]-2-hydroxybenzamide
CID 130406327
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
5-[[4-(benzenesulfonamido)phenyl]sulfamoyl]-2-hydroxybenzamide
CID 130406207
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
N-[4-[(Z)-2-hydroxy-3-phenylprop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 69404472
N-(3-chlorophenyl)-3-[[(2-hydroxy-5-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 27689934
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide (CID 2956443) is N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(/C(C(=O)c3ccccc3)=C(/O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MRPGNTBZVTUVNN-RQZHXJHFSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-19-12-15-23(16-13-19)35(33,34)29-22-14-17-25(30)24(18-22)26(27(31)20-8-4-2-5-9-20)28(32)21-10-6-3-7-11-21/h2-18,29-31H,1H3/b27-26-.
What are the key properties of N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 485.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2956443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).