1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate

C16H17F5IN2O6S- — CID 167388492

IUPAC1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)NC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1I
InChIInChI=1S/C16H18F5IN2O6S/c1-14(2,3)30-13(26)24(4)10-6-5-8(7-9(10)22)11(25)23-12(15(17,18)19)16(20,21)31(27,28)29/h5-7,12H,1-4H3,(H,23,25)(H,27,28,29)/p-1
InChIKeyHXOQMPCDMLGFSQ-UHFFFAOYSA-M
MW587.28 g/mol
LogP3.46
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate (PubChem CID 167388492) has the molecular formula C16H17F5IN2O6S- and a molecular weight of 587.28 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate
PubChem CID167388492
Molecular FormulaC16H17F5IN2O6S-
Molecular Weight587.28 g/mol
Exact Mass586.98
IUPAC Name1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)NC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1I
InChIInChI=1S/C16H18F5IN2O6S/c1-14(2,3)30-13(26)24(4)10-6-5-8(7-9(10)22)11(25)23-12(15(17,18)19)16(20,21)31(27,28)29/h5-7,12H,1-4H3,(H,23,25)(H,27,28,29)/p-1
InChIKeyHXOQMPCDMLGFSQ-UHFFFAOYSA-M
XLogP3.46
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate (CID 167388492) is 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate is CN(C(=O)OC(C)(C)C)c1ccc(C(=O)NC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1I.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate?
The InChIKey is HXOQMPCDMLGFSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F5IN2O6S/c1-14(2,3)30-13(26)24(4)10-6-5-8(7-9(10)22)11(25)23-12(15(17,18)19)16(20,21)31(27,28)29/h5-7,12H,1-4H3,(H,23,25)(H,27,28,29)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate has a molecular weight of 587.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 167388492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).