3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine

C21H13ClFNO3S — CID 46255940

IUPAC3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine
SMILESO=S(=O)(c1ccccc1)c1cc2ccccc2o/c1=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H13ClFNO3S/c22-17-13-15(10-11-18(17)23)24-21-20(12-14-6-4-5-9-19(14)27-21)28(25,26)16-7-2-1-3-8-16/h1-13H/b24-21-
InChIKeyNYDIFKQSWYEXIO-FLFQWRMESA-N
MW413.86 g/mol
LogP5.29
Rot. Bonds3

About 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine

3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine (PubChem CID 46255940) has the molecular formula C21H13ClFNO3S and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine
PubChem CID46255940
Molecular FormulaC21H13ClFNO3S
Molecular Weight413.86 g/mol
Exact Mass413.03
IUPAC Name3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine
SMILESO=S(=O)(c1ccccc1)c1cc2ccccc2o/c1=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H13ClFNO3S/c22-17-13-15(10-11-18(17)23)24-21-20(12-14-6-4-5-9-19(14)27-21)28(25,26)16-7-2-1-3-8-16/h1-13H/b24-21-
InChIKeyNYDIFKQSWYEXIO-FLFQWRMESA-N
XLogP5.29
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine?
The IUPAC name of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine (CID 46255940) is 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine is O=S(=O)(c1ccccc1)c1cc2ccccc2o/c1=N\c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine?
The InChIKey is NYDIFKQSWYEXIO-FLFQWRMESA-N. The full InChI is InChI=1S/C21H13ClFNO3S/c22-17-13-15(10-11-18(17)23)24-21-20(12-14-6-4-5-9-19(14)27-21)28(25,26)16-7-2-1-3-8-16/h1-13H/b24-21-.
What are the key properties of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine?
3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine has a molecular weight of 413.86 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)chromen-2-imine is sourced from PubChem (CID 46255940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).