3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide

C22H22F5IN2O4S — CID 87460613

IUPAC3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(F)C(F)(F)F)ccc1N(C(=O)c1cccc(I)c1C(N)=O)C(C)(C)CS(C)(=O)=O
InChIInChI=1S/C22H22F5IN2O4S/c1-12-10-13(21(23,24)22(25,26)27)8-9-16(12)30(20(2,3)11-35(4,33)34)19(32)14-6-5-7-15(28)17(14)18(29)31/h5-10H,11H2,1-4H3,(H2,29,31)
InChIKeyVCLNWFYCUBUOOP-UHFFFAOYSA-N
MW632.39 g/mol
LogP4.82
Rot. Bonds7

About 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide

3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide (PubChem CID 87460613) has the molecular formula C22H22F5IN2O4S and a molecular weight of 632.39 g/mol. Its IUPAC name is 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
PubChem CID87460613
Molecular FormulaC22H22F5IN2O4S
Molecular Weight632.39 g/mol
Exact Mass632.03
IUPAC Name3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(F)C(F)(F)F)ccc1N(C(=O)c1cccc(I)c1C(N)=O)C(C)(C)CS(C)(=O)=O
InChIInChI=1S/C22H22F5IN2O4S/c1-12-10-13(21(23,24)22(25,26)27)8-9-16(12)30(20(2,3)11-35(4,33)34)19(32)14-6-5-7-15(28)17(14)18(29)31/h5-10H,11H2,1-4H3,(H2,29,31)
InChIKeyVCLNWFYCUBUOOP-UHFFFAOYSA-N
XLogP4.82
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide (CID 87460613) is 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide is Cc1cc(C(F)(F)C(F)(F)F)ccc1N(C(=O)c1cccc(I)c1C(N)=O)C(C)(C)CS(C)(=O)=O.
What is the InChIKey of 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
The InChIKey is VCLNWFYCUBUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5IN2O4S/c1-12-10-13(21(23,24)22(25,26)27)8-9-16(12)30(20(2,3)11-35(4,33)34)19(32)14-6-5-7-15(28)17(14)18(29)31/h5-10H,11H2,1-4H3,(H2,29,31).
What are the key properties of 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide has a molecular weight of 632.39 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 87460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).