2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C13H10F6IN2O5S- — CID 156683946

IUPAC2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(=O)Nc1cc(C(=O)NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1I
InChIInChI=1S/C13H11F6IN2O5S/c1-6(23)21-9-4-7(2-3-8(9)20)10(24)22-11(12(14,15)16,13(17,18)19)5-28(25,26)27/h2-4H,5H2,1H3,(H,21,23)(H,22,24)(H,25,26,27)/p-1
InChIKeyNXGSIBDOZLNSBG-UHFFFAOYSA-M
MW547.19 g/mol
LogP2.39
Rot. Bonds5

About 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 156683946) has the molecular formula C13H10F6IN2O5S- and a molecular weight of 547.19 g/mol. Its IUPAC name is 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID156683946
Molecular FormulaC13H10F6IN2O5S-
Molecular Weight547.19 g/mol
Exact Mass546.93
IUPAC Name2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(=O)Nc1cc(C(=O)NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1I
InChIInChI=1S/C13H11F6IN2O5S/c1-6(23)21-9-4-7(2-3-8(9)20)10(24)22-11(12(14,15)16,13(17,18)19)5-28(25,26)27/h2-4H,5H2,1H3,(H,21,23)(H,22,24)(H,25,26,27)/p-1
InChIKeyNXGSIBDOZLNSBG-UHFFFAOYSA-M
XLogP2.39
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.19
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 171721962
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide
CID 53297384
4-iodo-3-(propanoylamino)benzoic acid
CID 127019066
methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 11845889
3,3,3-trifluoro-2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683868
3-acetamido-4-fluorosulfonylbenzoic acid
CID 167739166
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride
CID 119571597
3-acetamido-4-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 110903075
N-(2,4,5-triiodophenyl)acetamide
CID 102056316
3,4-diacetamidobenzoic acid
CID 2735923
3-hydroxy-4-iodo-N-(3-methylpentan-3-yl)benzamide
CID 104628403
4-iodo-3-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 112750047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 156683946) is 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is CC(=O)Nc1cc(C(=O)NC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1I.
What is the InChIKey of 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is NXGSIBDOZLNSBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F6IN2O5S/c1-6(23)21-9-4-7(2-3-8(9)20)10(24)22-11(12(14,15)16,13(17,18)19)5-28(25,26)27/h2-4H,5H2,1H3,(H,21,23)(H,22,24)(H,25,26,27)/p-1.
What are the key properties of 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 547.19 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 156683946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).