5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one

C16H11F3N2O4S — CID 10715020

IUPAC5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one
SMILESCS(=O)(=O)c1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C16H11F3N2O4S/c1-26(23,24)16-12(18)14(21)11-9(22)5-10(25-15(11)13(16)19)6-2-3-8(20)7(17)4-6/h2-5H,20-21H2,1H3
InChIKeyMWBCPOIKJMLTDF-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.45
Rot. Bonds2

About 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one

5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one (PubChem CID 10715020) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one.

Molecular Properties

Compound Name5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one
PubChem CID10715020
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one
SMILESCS(=O)(=O)c1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F
InChIInChI=1S/C16H11F3N2O4S/c1-26(23,24)16-12(18)14(21)11-9(22)5-10(25-15(11)13(16)19)6-2-3-8(20)7(17)4-6/h2-5H,20-21H2,1H3
InChIKeyMWBCPOIKJMLTDF-UHFFFAOYSA-N
XLogP2.45
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one?
The IUPAC name of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one (CID 10715020) is 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one.
What is the SMILES notation for 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one?
The canonical SMILES for 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one is CS(=O)(=O)c1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F.
What is the InChIKey of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one?
The InChIKey is MWBCPOIKJMLTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-26(23,24)16-12(18)14(21)11-9(22)5-10(25-15(11)13(16)19)6-2-3-8(20)7(17)4-6/h2-5H,20-21H2,1H3.
What are the key properties of 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one?
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one has a molecular weight of 384.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylsulfonylchromen-4-one is sourced from PubChem (CID 10715020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).