N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide

C28H18Cl2N2O6S4 — CID 86667125

IUPACN-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1)c1cc2ccccc2o1
InChIInChI=1S/C28H18Cl2N2O6S4/c29-19-9-11-25(21(15-19)31-41(33,34)27-13-17-5-1-3-7-23(17)37-27)39-40-26-12-10-20(30)16-22(26)32-42(35,36)28-14-18-6-2-4-8-24(18)38-28/h1-16,31-32H
InChIKeyXSFIGHCTVAONBZ-UHFFFAOYSA-N
MW677.63 g/mol
LogP8.89
Rot. Bonds9

About N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide

N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide (PubChem CID 86667125) has the molecular formula C28H18Cl2N2O6S4 and a molecular weight of 677.63 g/mol. Its IUPAC name is N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
PubChem CID86667125
Molecular FormulaC28H18Cl2N2O6S4
Molecular Weight677.63 g/mol
Exact Mass675.94
IUPAC NameN-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1)c1cc2ccccc2o1
InChIInChI=1S/C28H18Cl2N2O6S4/c29-19-9-11-25(21(15-19)31-41(33,34)27-13-17-5-1-3-7-23(17)37-27)39-40-26-12-10-20(30)16-22(26)32-42(35,36)28-14-18-6-2-4-8-24(18)38-28/h1-16,31-32H
InChIKeyXSFIGHCTVAONBZ-UHFFFAOYSA-N
XLogP8.89
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
N-[5-chloro-2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970329
N-[5-chloro-2-[(4-phenoxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970160
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate
CID 88544142
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
CID 160935343
N-[5-chloro-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970240
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-1,3-benzodioxole-5-sulfonamide
CID 57383188
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide (CID 86667125) is N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide is O=S(=O)(Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1)c1cc2ccccc2o1.
What is the InChIKey of N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is XSFIGHCTVAONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O6S4/c29-19-9-11-25(21(15-19)31-41(33,34)27-13-17-5-1-3-7-23(17)37-27)39-40-26-12-10-20(30)16-22(26)32-42(35,36)28-14-18-6-2-4-8-24(18)38-28/h1-16,31-32H.
What are the key properties of N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 677.63 g/mol, XLogP of 8.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 86667125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).