2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol

C14H13N3O7S — CID 2850596

IUPAC2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13N3O7S/c18-7-6-15-13-5-4-12(9-14(13)17(21)22)25(23,24)11-3-1-2-10(8-11)16(19)20/h1-5,8-9,15,18H,6-7H2
InChIKeyJTFGYCMAUFZSPZ-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.74
Rot. Bonds7

About 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol

2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol (PubChem CID 2850596) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol.

Molecular Properties

Compound Name2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol
PubChem CID2850596
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC Name2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13N3O7S/c18-7-6-15-13-5-4-12(9-14(13)17(21)22)25(23,24)11-3-1-2-10(8-11)16(19)20/h1-5,8-9,15,18H,6-7H2
InChIKeyJTFGYCMAUFZSPZ-UHFFFAOYSA-N
XLogP1.74
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol?
The IUPAC name of 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol (CID 2850596) is 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol.
What is the SMILES notation for 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol?
The canonical SMILES for 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol is O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol?
The InChIKey is JTFGYCMAUFZSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7S/c18-7-6-15-13-5-4-12(9-14(13)17(21)22)25(23,24)11-3-1-2-10(8-11)16(19)20/h1-5,8-9,15,18H,6-7H2.
What are the key properties of 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol?
2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol has a molecular weight of 367.34 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethanol is sourced from PubChem (CID 2850596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).