4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine

C18H13IN4O2S — CID 118737111

IUPAC4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)n1
InChIInChI=1S/C18H13IN4O2S/c19-12-5-7-13(8-6-12)26(24,25)23-11-15(14-3-1-2-4-17(14)23)16-9-10-21-18(20)22-16/h1-11H,(H2,20,21,22)
InChIKeyBSHRCYPHAZJIAU-UHFFFAOYSA-N
MW476.30 g/mol
LogP3.52
Rot. Bonds3

About 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine

4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737111) has the molecular formula C18H13IN4O2S and a molecular weight of 476.30 g/mol. Its IUPAC name is 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737111
Molecular FormulaC18H13IN4O2S
Molecular Weight476.30 g/mol
Exact Mass475.98
IUPAC Name4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)n1
InChIInChI=1S/C18H13IN4O2S/c19-12-5-7-13(8-6-12)26(24,25)23-11-15(14-3-1-2-4-17(14)23)16-9-10-21-18(20)22-16/h1-11H,(H2,20,21,22)
InChIKeyBSHRCYPHAZJIAU-UHFFFAOYSA-N
XLogP3.52
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737111) is 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)n1.
What is the InChIKey of 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is BSHRCYPHAZJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4O2S/c19-12-5-7-13(8-6-12)26(24,25)23-11-15(14-3-1-2-4-17(14)23)16-9-10-21-18(20)22-16/h1-11H,(H2,20,21,22).
What are the key properties of 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 476.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).