5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide

C19H17ClN4O5S2 — CID 130412255

IUPAC5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
SMILESC[N+]([O-])(O)c1cc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)[nH]n1
InChIInChI=1S/C19H17ClN4O5S2/c1-24(25,26)18-10-14(21-22-18)11-30-17-7-6-13(20)9-15(17)23-31(27,28)19-8-12-4-2-3-5-16(12)29-19/h2-10,23,25H,11H2,1H3,(H,21,22)
InChIKeyUFYKFJARUPJNNA-UHFFFAOYSA-N
MW480.96 g/mol
LogP4.73
Rot. Bonds7

About 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide

5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide (PubChem CID 130412255) has the molecular formula C19H17ClN4O5S2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide.

Molecular Properties

Compound Name5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
PubChem CID130412255
Molecular FormulaC19H17ClN4O5S2
Molecular Weight480.96 g/mol
Exact Mass480.03
IUPAC Name5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
SMILESC[N+]([O-])(O)c1cc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)[nH]n1
InChIInChI=1S/C19H17ClN4O5S2/c1-24(25,26)18-10-14(21-22-18)11-30-17-7-6-13(20)9-15(17)23-31(27,28)19-8-12-4-2-3-5-16(12)29-19/h2-10,23,25H,11H2,1H3,(H,21,22)
InChIKeyUFYKFJARUPJNNA-UHFFFAOYSA-N
XLogP4.73
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
CID 160935343
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
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)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885
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
3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonyl-N,N-dimethylpropanamide
CID 67972691

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide?
The IUPAC name of 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide (CID 130412255) is 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide.
What is the SMILES notation for 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide?
The canonical SMILES for 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide is C[N+]([O-])(O)c1cc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)[nH]n1.
What is the InChIKey of 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide?
The InChIKey is UFYKFJARUPJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S2/c1-24(25,26)18-10-14(21-22-18)11-30-17-7-6-13(20)9-15(17)23-31(27,28)19-8-12-4-2-3-5-16(12)29-19/h2-10,23,25H,11H2,1H3,(H,21,22).
What are the key properties of 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide?
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide has a molecular weight of 480.96 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide is sourced from PubChem (CID 130412255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).