N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide

C21H18N2O3S2 — CID 130412253

IUPACN-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
SMILESO=S(Nc1ccccc1SCc1cccc(NO)c1)c1cc2ccccc2o1
InChIInChI=1S/C21H18N2O3S2/c24-22-17-8-5-6-15(12-17)14-27-20-11-4-2-9-18(20)23-28(25)21-13-16-7-1-3-10-19(16)26-21/h1-13,22-24H,14H2
InChIKeyUENMSDUNCWEIJX-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.66
Rot. Bonds7

About N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide

N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide (PubChem CID 130412253) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide.

Molecular Properties

Compound NameN-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
PubChem CID130412253
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC NameN-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
SMILESO=S(Nc1ccccc1SCc1cccc(NO)c1)c1cc2ccccc2o1
InChIInChI=1S/C21H18N2O3S2/c24-22-17-8-5-6-15(12-17)14-27-20-11-4-2-9-18(20)23-28(25)21-13-16-7-1-3-10-19(16)26-21/h1-13,22-24H,14H2
InChIKeyUENMSDUNCWEIJX-UHFFFAOYSA-N
XLogP5.66
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412247
N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide
CID 130412277
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-(2-benzylsulfinyl-5-chloro-3-pyridinyl)-1-benzofuran-2-sulfinamide
CID 134485621
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412311
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
1-benzofuran-2-sulfinic acid
CID 19900751
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
CID 71714796
N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
CID 160690063
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The IUPAC name of N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide (CID 130412253) is N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide.
What is the SMILES notation for N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The canonical SMILES for N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide is O=S(Nc1ccccc1SCc1cccc(NO)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The InChIKey is UENMSDUNCWEIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-22-17-8-5-6-15(12-17)14-27-20-11-4-2-9-18(20)23-28(25)21-13-16-7-1-3-10-19(16)26-21/h1-13,22-24H,14H2.
What are the key properties of N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide has a molecular weight of 410.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide is sourced from PubChem (CID 130412253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).