6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine

C23H15ClF3NO3S — CID 46255994

IUPAC6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine
SMILESCc1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o/c2=N\c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15ClF3NO3S/c1-14-5-8-19(9-6-14)32(29,30)21-12-15-11-17(24)7-10-20(15)31-22(21)28-18-4-2-3-16(13-18)23(25,26)27/h2-13H,1H3/b28-22-
InChIKeyLTMHMLVYRHAUAA-SLMZUGIISA-N
MW477.89 g/mol
LogP6.48
Rot. Bonds3

About 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine

6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine (PubChem CID 46255994) has the molecular formula C23H15ClF3NO3S and a molecular weight of 477.89 g/mol. Its IUPAC name is 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine.

Molecular Properties

Compound Name6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine
PubChem CID46255994
Molecular FormulaC23H15ClF3NO3S
Molecular Weight477.89 g/mol
Exact Mass477.04
IUPAC Name6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine
SMILESCc1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o/c2=N\c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15ClF3NO3S/c1-14-5-8-19(9-6-14)32(29,30)21-12-15-11-17(24)7-10-20(15)31-22(21)28-18-4-2-3-16(13-18)23(25,26)27/h2-13H,1H3/b28-22-
InChIKeyLTMHMLVYRHAUAA-SLMZUGIISA-N
XLogP6.48
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
The IUPAC name of 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine (CID 46255994) is 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine.
What is the SMILES notation for 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
The canonical SMILES for 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine is Cc1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o/c2=N\c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
The InChIKey is LTMHMLVYRHAUAA-SLMZUGIISA-N. The full InChI is InChI=1S/C23H15ClF3NO3S/c1-14-5-8-19(9-6-14)32(29,30)21-12-15-11-17(24)7-10-20(15)31-22(21)28-18-4-2-3-16(13-18)23(25,26)27/h2-13H,1H3/b28-22-.
What are the key properties of 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine?
6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine has a molecular weight of 477.89 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]chromen-2-imine is sourced from PubChem (CID 46255994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).