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

C22H20N2O3S2 — CID 130412247

IUPACN-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
SMILESCONc1cccc(CSc2ccccc2NS(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H20N2O3S2/c1-26-23-18-9-6-7-16(13-18)15-28-21-12-5-3-10-19(21)24-29(25)22-14-17-8-2-4-11-20(17)27-22/h2-14,23-24H,15H2,1H3
InChIKeyNEUQOQLGOWJQPB-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.83
Rot. Bonds8

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

N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide (PubChem CID 130412247) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide.

Molecular Properties

Compound NameN-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
PubChem CID130412247
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC NameN-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
SMILESCONc1cccc(CSc2ccccc2NS(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H20N2O3S2/c1-26-23-18-9-6-7-16(13-18)15-28-21-12-5-3-10-19(21)24-29(25)22-14-17-8-2-4-11-20(17)27-22/h2-14,23-24H,15H2,1H3
InChIKeyNEUQOQLGOWJQPB-UHFFFAOYSA-N
XLogP5.83
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.83
H-Bond Donors ≤ 52
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-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412253
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide
CID 130412277
N-(2-benzylsulfinyl-5-chloro-3-pyridinyl)-1-benzofuran-2-sulfinamide
CID 134485621
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
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
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
1-benzofuran-2-sulfinic acid
CID 19900751
2-[[2-(1-benzofuran-2-ylsulfonylamino)phenyl]sulfanylmethyl]benzoic acid
CID 71714796
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The IUPAC name of N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide (CID 130412247) is N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide.
What is the SMILES notation for N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The canonical SMILES for N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide is CONc1cccc(CSc2ccccc2NS(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The InChIKey is NEUQOQLGOWJQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-26-23-18-9-6-7-16(13-18)15-28-21-12-5-3-10-19(21)24-29(25)22-14-17-8-2-4-11-20(17)27-22/h2-14,23-24H,15H2,1H3.
What are the key properties of N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide has a molecular weight of 424.55 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide is sourced from PubChem (CID 130412247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).