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

C16H17N3O8S — CID 2854017

IUPAC2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCOCCO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O8S/c20-7-9-27-8-6-17-15-5-4-14(11-16(15)19(23)24)28(25,26)13-3-1-2-12(10-13)18(21)22/h1-5,10-11,17,20H,6-9H2
InChIKeySLRVCGXZRCZJNO-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.76
Rot. Bonds10

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

2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol (PubChem CID 2854017) has the molecular formula C16H17N3O8S and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol
PubChem CID2854017
Molecular FormulaC16H17N3O8S
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCOCCO)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17N3O8S/c20-7-9-27-8-6-17-15-5-4-14(11-16(15)19(23)24)28(25,26)13-3-1-2-12(10-13)18(21)22/h1-5,10-11,17,20H,6-9H2
InChIKeySLRVCGXZRCZJNO-UHFFFAOYSA-N
XLogP1.76
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol (CID 2854017) is 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol is O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCOCCO)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol?
The InChIKey is SLRVCGXZRCZJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O8S/c20-7-9-27-8-6-17-15-5-4-14(11-16(15)19(23)24)28(25,26)13-3-1-2-12(10-13)18(21)22/h1-5,10-11,17,20H,6-9H2.
What are the key properties of 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol?
2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol has a molecular weight of 411.39 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-nitro-4-(3-nitrophenyl)sulfonylanilino]ethoxy]ethanol is sourced from PubChem (CID 2854017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).