(1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate

C20H20F3INO3S- — CID 172539606

IUPAC(1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate
SMILESCC(C)c1cc(C(F)(F)F)cc(C(C)C)c1/C([O-])=N/S(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C20H21F3INO3S/c1-11(2)16-8-13(20(21,22)23)9-17(12(3)4)18(16)19(26)25-29(27,28)15-7-5-6-14(24)10-15/h5-12H,1-4H3,(H,25,26)/p-1
InChIKeyKZGLXWHFDRYASX-UHFFFAOYSA-M
MW538.35 g/mol
LogP5.05
Rot. Bonds5

About (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate

(1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate (PubChem CID 172539606) has the molecular formula C20H20F3INO3S- and a molecular weight of 538.35 g/mol. Its IUPAC name is (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate
PubChem CID172539606
Molecular FormulaC20H20F3INO3S-
Molecular Weight538.35 g/mol
Exact Mass538.02
IUPAC Name(1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate
SMILESCC(C)c1cc(C(F)(F)F)cc(C(C)C)c1/C([O-])=N/S(=O)(=O)c1cccc(I)c1
InChIInChI=1S/C20H21F3INO3S/c1-11(2)16-8-13(20(21,22)23)9-17(12(3)4)18(16)19(26)25-29(27,28)15-7-5-6-14(24)10-15/h5-12H,1-4H3,(H,25,26)/p-1
InChIKeyKZGLXWHFDRYASX-UHFFFAOYSA-M
XLogP5.05
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2,3,5-triiodo-N-(3-iodophenyl)sulfonylbenzenecarboximidate
CID 153287283
silver 3-iodobenzenesulfonate
CID 139842142
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
strontium bis(3-iodobenzenesulfonate)
CID 139842237
aluminum tris(3-iodobenzenesulfonate)
CID 22604124
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
3-[(3-iodophenyl)sulfonylamino]butanoic acid
CID 75496519
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
CID 101460916
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 595703

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate (CID 172539606) is (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate is CC(C)c1cc(C(F)(F)F)cc(C(C)C)c1/C([O-])=N/S(=O)(=O)c1cccc(I)c1.
What is the InChIKey of (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate?
The InChIKey is KZGLXWHFDRYASX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F3INO3S/c1-11(2)16-8-13(20(21,22)23)9-17(12(3)4)18(16)19(26)25-29(27,28)15-7-5-6-14(24)10-15/h5-12H,1-4H3,(H,25,26)/p-1.
What are the key properties of (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate has a molecular weight of 538.35 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(3-iodophenyl)sulfonyl-2,6-di(propan-2-yl)-4-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 172539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).