2-(4-iodo-2-nitroanilino)ethanesulfonamide

C8H10IN3O4S — CID 66066455

IUPAC2-(4-iodo-2-nitroanilino)ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10IN3O4S/c9-6-1-2-7(8(5-6)12(13)14)11-3-4-17(10,15)16/h1-2,5,11H,3-4H2,(H2,10,15,16)
InChIKeyPQELCMUVCWZEJY-UHFFFAOYSA-N
MW371.16 g/mol
LogP0.90
Rot. Bonds5

About 2-(4-iodo-2-nitroanilino)ethanesulfonamide

2-(4-iodo-2-nitroanilino)ethanesulfonamide (PubChem CID 66066455) has the molecular formula C8H10IN3O4S and a molecular weight of 371.16 g/mol. Its IUPAC name is 2-(4-iodo-2-nitroanilino)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-iodo-2-nitroanilino)ethanesulfonamide
PubChem CID66066455
Molecular FormulaC8H10IN3O4S
Molecular Weight371.16 g/mol
Exact Mass370.94
IUPAC Name2-(4-iodo-2-nitroanilino)ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10IN3O4S/c9-6-1-2-7(8(5-6)12(13)14)11-3-4-17(10,15)16/h1-2,5,11H,3-4H2,(H2,10,15,16)
InChIKeyPQELCMUVCWZEJY-UHFFFAOYSA-N
XLogP0.90
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitroanilino)ethanesulfonamide?
The IUPAC name of 2-(4-iodo-2-nitroanilino)ethanesulfonamide (CID 66066455) is 2-(4-iodo-2-nitroanilino)ethanesulfonamide.
What is the SMILES notation for 2-(4-iodo-2-nitroanilino)ethanesulfonamide?
The canonical SMILES for 2-(4-iodo-2-nitroanilino)ethanesulfonamide is NS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-iodo-2-nitroanilino)ethanesulfonamide?
The InChIKey is PQELCMUVCWZEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O4S/c9-6-1-2-7(8(5-6)12(13)14)11-3-4-17(10,15)16/h1-2,5,11H,3-4H2,(H2,10,15,16).
What are the key properties of 2-(4-iodo-2-nitroanilino)ethanesulfonamide?
2-(4-iodo-2-nitroanilino)ethanesulfonamide has a molecular weight of 371.16 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitroanilino)ethanesulfonamide is sourced from PubChem (CID 66066455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).