[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide

C21H17ClN2O5S2 — CID 161491040

IUPAC[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
SMILESO=[NH+]c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)cc1.[OH-]
InChIInChI=1S/C21H15ClN2O4S2.H2O/c22-16-7-10-20(29-13-14-5-8-17(23-25)9-6-14)18(12-16)24-30(26,27)21-11-15-3-1-2-4-19(15)28-21;/h1-12,24H,13H2;1H2
InChIKeyIXIJONMVGWTLIR-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.48
Rot. Bonds7

About [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide

[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide (PubChem CID 161491040) has the molecular formula C21H17ClN2O5S2 and a molecular weight of 476.96 g/mol. Its IUPAC name is [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide.

Molecular Properties

Compound Name[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
PubChem CID161491040
Molecular FormulaC21H17ClN2O5S2
Molecular Weight476.96 g/mol
Exact Mass476.03
IUPAC Name[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
SMILESO=[NH+]c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)cc1.[OH-]
InChIInChI=1S/C21H15ClN2O4S2.H2O/c22-16-7-10-20(29-13-14-5-8-17(23-25)9-6-14)18(12-16)24-30(26,27)21-11-15-3-1-2-4-19(15)28-21;/h1-12,24H,13H2;1H2
InChIKeyIXIJONMVGWTLIR-UHFFFAOYSA-N
XLogP4.48
TPSA120.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255
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
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807
N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
CID 159925690
N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]-1-benzofuran-2-sulfonamide
CID 71728031
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[5-chloro-2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970329

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide?
The IUPAC name of [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide (CID 161491040) is [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide.
What is the SMILES notation for [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide?
The canonical SMILES for [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide is O=[NH+]c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)cc1.[OH-].
What is the InChIKey of [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide?
The InChIKey is IXIJONMVGWTLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S2.H2O/c22-16-7-10-20(29-13-14-5-8-17(23-25)9-6-14)18(12-16)24-30(26,27)21-11-15-3-1-2-4-19(15)28-21;/h1-12,24H,13H2;1H2.
What are the key properties of [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide?
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide has a molecular weight of 476.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide is sourced from PubChem (CID 161491040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).