2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate

C8H6IN2O6S- — CID 6976344

IUPAC2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate
SMILESO=C([O-])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C8H7IN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)/p-1
InChIKeyIKYFAWBZZWUCCY-UHFFFAOYSA-M
MW385.12 g/mol
LogP-0.77
Rot. Bonds5

About 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate

2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate (PubChem CID 6976344) has the molecular formula C8H6IN2O6S- and a molecular weight of 385.12 g/mol. Its IUPAC name is 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate
PubChem CID6976344
Molecular FormulaC8H6IN2O6S-
Molecular Weight385.12 g/mol
Exact Mass384.90
IUPAC Name2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate
SMILESO=C([O-])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C8H7IN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)/p-1
InChIKeyIKYFAWBZZWUCCY-UHFFFAOYSA-M
XLogP-0.77
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid
CID 142678158
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-(2,4-dinitroanilino)acetate
CID 4738135
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
N-[2-[[2-(methylamino)-4-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147494
(2-iodo-5-nitrophenyl)methanol
CID 118269742
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate (CID 6976344) is 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate is O=C([O-])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate?
The InChIKey is IKYFAWBZZWUCCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7IN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)/p-1.
What are the key properties of 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate?
2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate has a molecular weight of 385.12 g/mol, XLogP of -0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 6976344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).