N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide

C21H15ClN2O5S2 — CID 57377888

IUPACN-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H15ClN2O5S2/c22-16-8-9-20(30-13-14-4-3-6-17(10-14)24(25)26)18(12-16)23-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,23H,13H2
InChIKeyFYVSXHOVHIXDJM-UHFFFAOYSA-N
MW474.95 g/mol
LogP6.09
Rot. Bonds7

About N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide

N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 57377888) has the molecular formula C21H15ClN2O5S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID57377888
Molecular FormulaC21H15ClN2O5S2
Molecular Weight474.95 g/mol
Exact Mass474.01
IUPAC NameN-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H15ClN2O5S2/c22-16-8-9-20(30-13-14-4-3-6-17(10-14)24(25)26)18(12-16)23-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,23H,13H2
InChIKeyFYVSXHOVHIXDJM-UHFFFAOYSA-N
XLogP6.09
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255
N-[3-[(3-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
CID 151797824
N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]-1-benzofuran-2-sulfonamide
CID 71728031
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-(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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (CID 57377888) is N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is O=[N+]([O-])c1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is FYVSXHOVHIXDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5S2/c22-16-8-9-20(30-13-14-4-3-6-17(10-14)24(25)26)18(12-16)23-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,23H,13H2.
What are the key properties of N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 474.95 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 57377888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).