N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide

C39H28N2O7S4 — CID 10700336

IUPACN-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccs1)c1ccc(NS(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c3)c2)cc1
InChIInChI=1S/C39H28N2O7S4/c42-37(21-19-33-7-3-23-49-33)27-11-15-31(16-12-27)40-51(45,46)35-9-1-5-29(25-35)39(44)30-6-2-10-36(26-30)52(47,48)41-32-17-13-28(14-18-32)38(43)22-20-34-8-4-24-50-34/h1-26,40-41H/b21-19+,22-20+
InChIKeyZIOJUGZFLZSRLD-FLFKKZLDSA-N
MW764.93 g/mol
LogP8.43
Rot. Bonds14

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

N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide (PubChem CID 10700336) has the molecular formula C39H28N2O7S4 and a molecular weight of 764.93 g/mol. Its IUPAC name is N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
PubChem CID10700336
Molecular FormulaC39H28N2O7S4
Molecular Weight764.93 g/mol
Exact Mass764.08
IUPAC NameN-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
SMILESO=C(/C=C/c1cccs1)c1ccc(NS(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c3)c2)cc1
InChIInChI=1S/C39H28N2O7S4/c42-37(21-19-33-7-3-23-49-33)27-11-15-31(16-12-27)40-51(45,46)35-9-1-5-29(25-35)39(44)30-6-2-10-36(26-30)52(47,48)41-32-17-13-28(14-18-32)38(43)22-20-34-8-4-24-50-34/h1-26,40-41H/b21-19+,22-20+
InChIKeyZIOJUGZFLZSRLD-FLFKKZLDSA-N
XLogP8.43
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 58.43
H-Bond Donors ≤ 52
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-[(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-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide
CID 5344255
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660595
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
CID 24989954
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
N-[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 68660292
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 19541191

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
The IUPAC name of 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) is N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide is O=C(/C=C/c1cccs1)c1ccc(NS(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c3)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
The InChIKey is ZIOJUGZFLZSRLD-FLFKKZLDSA-N. The full InChI is InChI=1S/C39H28N2O7S4/c42-37(21-19-33-7-3-23-49-33)27-11-15-31(16-12-27)40-51(45,46)35-9-1-5-29(25-35)39(44)30-6-2-10-36(26-30)52(47,48)41-32-17-13-28(14-18-32)38(43)22-20-34-8-4-24-50-34/h1-26,40-41H/b21-19+,22-20+.
What are the key properties of N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide?
N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide has a molecular weight of 764.93 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-3-[3-[[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide is sourced from PubChem (CID 10700336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).