3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine

C22H15ClFNO4S — CID 2134475

IUPAC3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine
SMILESCOc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc(F)c(Cl)c3)oc12
InChIInChI=1S/C22H15ClFNO4S/c1-28-19-9-5-6-14-12-20(30(26,27)16-7-3-2-4-8-16)22(29-21(14)19)25-15-10-11-18(24)17(23)13-15/h2-13H,1H3/b25-22-
InChIKeyUCHIFDZIQFYDIH-LVWGJNHUSA-N
MW443.88 g/mol
LogP5.30
Rot. Bonds4

About 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine

3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine (PubChem CID 2134475) has the molecular formula C22H15ClFNO4S and a molecular weight of 443.88 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine
PubChem CID2134475
Molecular FormulaC22H15ClFNO4S
Molecular Weight443.88 g/mol
Exact Mass443.04
IUPAC Name3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine
SMILESCOc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc(F)c(Cl)c3)oc12
InChIInChI=1S/C22H15ClFNO4S/c1-28-19-9-5-6-14-12-20(30(26,27)16-7-3-2-4-8-16)22(29-21(14)19)25-15-10-11-18(24)17(23)13-15/h2-13H,1H3/b25-22-
InChIKeyUCHIFDZIQFYDIH-LVWGJNHUSA-N
XLogP5.30
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine?
The IUPAC name of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine (CID 2134475) is 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine is COc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc(F)c(Cl)c3)oc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine?
The InChIKey is UCHIFDZIQFYDIH-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H15ClFNO4S/c1-28-19-9-5-6-14-12-20(30(26,27)16-7-3-2-4-8-16)22(29-21(14)19)25-15-10-11-18(24)17(23)13-15/h2-13H,1H3/b25-22-.
What are the key properties of 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine?
3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine has a molecular weight of 443.88 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)-8-methoxychromen-2-imine is sourced from PubChem (CID 2134475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).