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

C21H16N2O6S2 — CID 122448292

IUPACN-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=[N+]([O-])c1cccc(CSc2ccc(O)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H16N2O6S2/c24-17-8-9-20(30-13-14-4-3-6-16(10-14)23(25)26)18(12-17)22-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,22,24H,13H2
InChIKeySIEBDASMRBRBCF-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.14
Rot. Bonds7

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

N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 122448292) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID122448292
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC NameN-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=[N+]([O-])c1cccc(CSc2ccc(O)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H16N2O6S2/c24-17-8-9-20(30-13-14-4-3-6-16(10-14)23(25)26)18(12-17)22-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,22,24H,13H2
InChIKeySIEBDASMRBRBCF-UHFFFAOYSA-N
XLogP5.14
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-[3-[(3-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
CID 151797824
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
CID 71714796
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
CID 118715330
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255
N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]-1-benzofuran-2-sulfonamide
CID 71728031
N-[2-[(dimethylamino)methyl]phenyl]-1-benzofuran-2-sulfonamide
CID 154864109

Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (CID 122448292) is N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is O=[N+]([O-])c1cccc(CSc2ccc(O)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is SIEBDASMRBRBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c24-17-8-9-20(30-13-14-4-3-6-16(10-14)23(25)26)18(12-17)22-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,22,24H,13H2.
What are the key properties of N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 456.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 122448292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).