3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

C14H14N4O8S2 — CID 14895

IUPAC3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2
InChIKeyMMDWBZHWHFGVHF-UHFFFAOYSA-N
MW430.42 g/mol
LogP0.76
Rot. Bonds9

About 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide

3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide (PubChem CID 14895) has the molecular formula C14H14N4O8S2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
PubChem CID14895
Molecular FormulaC14H14N4O8S2
Molecular Weight430.42 g/mol
Exact Mass430.03
IUPAC Name3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2
InChIKeyMMDWBZHWHFGVHF-UHFFFAOYSA-N
XLogP0.76
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

Benzenesulfonamide, 3-nitro-
CID 67138
4-Nitro-N-phenylbenzenesulfonamide
CID 313721
4'-Nitrobenzenesulfonanilide
CID 231837
4-nitro-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 345312
N-hydroxy-3-nitrobenzene-1-sulfonamide
CID 23645543
N-Methyl-4-nitrobenzenesulfonamide
CID 232993
N-(2-Nitrophenyl)benzenesulfonamide
CID 285267
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
3-Nitrobenzenesulfonanilide
CID 120051
4-amino-N-(4-nitrophenyl)benzenesulfonamide
CID 311763
4-Amino-N-(3-(aminosulfonyl)phenyl)benzenesulfonamide
CID 10663960
N-cyclopentyl-2-nitrobenzenesulfonamide
CID 2058492

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide (CID 14895) is 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is MMDWBZHWHFGVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2.
What are the key properties of 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide?
3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 430.42 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 14895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).