1-(N-acetyl-2-iodoanilino)ethanesulfinate

C10H11INO3S- — CID 174975615

IUPAC1-(N-acetyl-2-iodoanilino)ethanesulfinate
SMILESCC(=O)N(c1ccccc1I)C(C)S(=O)[O-]
InChIInChI=1S/C10H12INO3S/c1-7(13)12(8(2)16(14)15)10-6-4-3-5-9(10)11/h3-6,8H,1-2H3,(H,14,15)/p-1
InChIKeyNFBOMRFILUXUNU-UHFFFAOYSA-M
MW352.17 g/mol
LogP1.87
Rot. Bonds3

About 1-(N-acetyl-2-iodoanilino)ethanesulfinate

1-(N-acetyl-2-iodoanilino)ethanesulfinate (PubChem CID 174975615) has the molecular formula C10H11INO3S- and a molecular weight of 352.17 g/mol. Its IUPAC name is 1-(N-acetyl-2-iodoanilino)ethanesulfinate.

Molecular Properties

Compound Name1-(N-acetyl-2-iodoanilino)ethanesulfinate
PubChem CID174975615
Molecular FormulaC10H11INO3S-
Molecular Weight352.17 g/mol
Exact Mass351.95
IUPAC Name1-(N-acetyl-2-iodoanilino)ethanesulfinate
SMILESCC(=O)N(c1ccccc1I)C(C)S(=O)[O-]
InChIInChI=1S/C10H12INO3S/c1-7(13)12(8(2)16(14)15)10-6-4-3-5-9(10)11/h3-6,8H,1-2H3,(H,14,15)/p-1
InChIKeyNFBOMRFILUXUNU-UHFFFAOYSA-M
XLogP1.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(2-iodophenyl)-3-phenyl-1-propan-2-ylurea
CID 11176437
N-(2-iodophenyl)-N,2-dimethylpropanamide
CID 11483497
N-but-2-enyl-N-(2-iodophenyl)acetamide
CID 135080024
N-hydroxy-N-(2-iodophenyl)benzamide
CID 13226844
(2-iodophenyl)-[(2S)-2-methoxypropyl]carbamic acid
CID 90422752
1-[(1-amino-1-oxopropan-2-yl)-sulfinatoamino]-2-methylbenzene
CID 67207400
N-(2-iodophenyl)-N-methylpropanamide
CID 15063897
N-(2-iodo-5-methylphenyl)-N-phenylacetamide
CID 175052912
(2-iodophenyl)-thiophen-2-ylcarbamic acid
CID 175420370
N-(2-iodophenyl)-N-methyl-2-phenylprop-2-enamide
CID 122384711
N-(2-iodophenyl)-N-methylbut-2-enamide
CID 71427482
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173

Frequently Asked Questions

What is the IUPAC name of 1-(N-acetyl-2-iodoanilino)ethanesulfinate?
The IUPAC name of 1-(N-acetyl-2-iodoanilino)ethanesulfinate (CID 174975615) is 1-(N-acetyl-2-iodoanilino)ethanesulfinate.
What is the SMILES notation for 1-(N-acetyl-2-iodoanilino)ethanesulfinate?
The canonical SMILES for 1-(N-acetyl-2-iodoanilino)ethanesulfinate is CC(=O)N(c1ccccc1I)C(C)S(=O)[O-].
What is the InChIKey of 1-(N-acetyl-2-iodoanilino)ethanesulfinate?
The InChIKey is NFBOMRFILUXUNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12INO3S/c1-7(13)12(8(2)16(14)15)10-6-4-3-5-9(10)11/h3-6,8H,1-2H3,(H,14,15)/p-1.
What are the key properties of 1-(N-acetyl-2-iodoanilino)ethanesulfinate?
1-(N-acetyl-2-iodoanilino)ethanesulfinate has a molecular weight of 352.17 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-acetyl-2-iodoanilino)ethanesulfinate is sourced from PubChem (CID 174975615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).