N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide

C43H32N2O9S2 — CID 10819051

IUPACN-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccccc1O)c1ccc(NS(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)/C=C/c5ccccc5O)cc4)c3)c2)cc1
InChIInChI=1S/C43H32N2O9S2/c46-39-13-3-1-7-29(39)19-25-41(48)31-15-21-35(22-16-31)44-55(51,52)37-11-5-9-33(27-37)43(50)34-10-6-12-38(28-34)56(53,54)45-36-23-17-32(18-24-36)42(49)26-20-30-8-2-4-14-40(30)47/h1-28,44-47H/b25-19+,26-20+
InChIKeyZREUSODSVZLWRR-FQHZWJPGSA-N
MW784.87 g/mol
LogP7.72
Rot. Bonds14

About N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide

N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide (PubChem CID 10819051) has the molecular formula C43H32N2O9S2 and a molecular weight of 784.87 g/mol. Its IUPAC name is N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
PubChem CID10819051
Molecular FormulaC43H32N2O9S2
Molecular Weight784.87 g/mol
Exact Mass784.15
IUPAC NameN-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccccc1O)c1ccc(NS(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)/C=C/c5ccccc5O)cc4)c3)c2)cc1
InChIInChI=1S/C43H32N2O9S2/c46-39-13-3-1-7-29(39)19-25-41(48)31-15-21-35(22-16-31)44-55(51,52)37-11-5-9-33(27-37)43(50)34-10-6-12-38(28-34)56(53,54)45-36-23-17-32(18-24-36)42(49)26-20-30-8-2-4-14-40(30)47/h1-28,44-47H/b25-19+,26-20+
InChIKeyZREUSODSVZLWRR-FQHZWJPGSA-N
XLogP7.72
TPSA184.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 68660292
N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10700336
4-hydroxy-N-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660328
3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660595
3-hydroxy-N-[2-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]benzenesulfonamide
CID 68828817
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
CID 24989954
(E)-1-(3,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 71462728
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836
N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]ethanesulfonamide
CID 56528892
3-acetyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951365
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
The IUPAC name of 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) is N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide is O=C(/C=C/c1ccccc1O)c1ccc(NS(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)/C=C/c5ccccc5O)cc4)c3)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
The InChIKey is ZREUSODSVZLWRR-FQHZWJPGSA-N. The full InChI is InChI=1S/C43H32N2O9S2/c46-39-13-3-1-7-29(39)19-25-41(48)31-15-21-35(22-16-31)44-55(51,52)37-11-5-9-33(27-37)43(50)34-10-6-12-38(28-34)56(53,54)45-36-23-17-32(18-24-36)42(49)26-20-30-8-2-4-14-40(30)47/h1-28,44-47H/b25-19+,26-20+.
What are the key properties of N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide has a molecular weight of 784.87 g/mol, XLogP of 7.72, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide is sourced from PubChem (CID 10819051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).