N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide

C15H16N2O5S2 — CID 90581942

IUPACN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S2/c1-23-12-8-6-11(7-9-12)14(18)10-16-24(21,22)15-5-3-2-4-13(15)17(19)20/h2-9,14,16,18H,10H2,1H3
InChIKeyYEWKZTNCJKSWFV-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.33
Rot. Bonds7

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 90581942) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID90581942
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S2/c1-23-12-8-6-11(7-9-12)14(18)10-16-24(21,22)15-5-3-2-4-13(15)17(19)20/h2-9,14,16,18H,10H2,1H3
InChIKeyYEWKZTNCJKSWFV-UHFFFAOYSA-N
XLogP2.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-fluoro-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 97416938
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 21426690
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 41455064
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90581968
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497862
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 90581942) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide is CSc1ccc(C(O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is YEWKZTNCJKSWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-23-12-8-6-11(7-9-12)14(18)10-16-24(21,22)15-5-3-2-4-13(15)17(19)20/h2-9,14,16,18H,10H2,1H3.
What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 368.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90581942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).