4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide

C14H14N2O5S2 — CID 9212797

IUPAC4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1SCCO
InChIInChI=1S/C14H14N2O5S2/c17-8-9-22-14-7-6-12(10-13(14)16(18)19)23(20,21)15-11-4-2-1-3-5-11/h1-7,10,15,17H,8-9H2
InChIKeyXFIJYCIOTPQIEA-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.48
Rot. Bonds7

About 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide

4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 9212797) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
PubChem CID9212797
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1SCCO
InChIInChI=1S/C14H14N2O5S2/c17-8-9-22-14-7-6-12(10-13(14)16(18)19)23(20,21)15-11-4-2-1-3-5-11/h1-7,10,15,17H,8-9H2
InChIKeyXFIJYCIOTPQIEA-UHFFFAOYSA-N
XLogP2.48
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.48
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-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
CID 39378671
N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
CID 6142556
N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
CID 2189365
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-phenylbenzenesulfonamide
CID 4603600
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide (CID 9212797) is 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1SCCO.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is XFIJYCIOTPQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c17-8-9-22-14-7-6-12(10-13(14)16(18)19)23(20,21)15-11-4-2-1-3-5-11/h1-7,10,15,17H,8-9H2.
What are the key properties of 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide?
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 354.41 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9212797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).