N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide

C23H21ClFNO4S2 — CID 21035235

IUPACN-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC=C(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)c1ccc(C(C)NS(C)(=O)=O)cc1
InChIInChI=1S/C23H21ClFNO4S2/c1-15(20-6-4-5-7-22(20)25)21-14-18(24)10-13-23(21)32(29,30)19-11-8-17(9-12-19)16(2)26-31(3,27)28/h4-14,16,26H,1H2,2-3H3
InChIKeyJAGPXDUARLLHON-UHFFFAOYSA-N
MW494.01 g/mol
LogP4.98
Rot. Bonds7

About N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide

N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 21035235) has the molecular formula C23H21ClFNO4S2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID21035235
Molecular FormulaC23H21ClFNO4S2
Molecular Weight494.01 g/mol
Exact Mass493.06
IUPAC NameN-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC=C(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)c1ccc(C(C)NS(C)(=O)=O)cc1
InChIInChI=1S/C23H21ClFNO4S2/c1-15(20-6-4-5-7-22(20)25)21-14-18(24)10-13-23(21)32(29,30)19-11-8-17(9-12-19)16(2)26-31(3,27)28/h4-14,16,26H,1H2,2-3H3
InChIKeyJAGPXDUARLLHON-UHFFFAOYSA-N
XLogP4.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 21035235) is N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide is C=C(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)c1ccc(C(C)NS(C)(=O)=O)cc1.
What is the InChIKey of N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is JAGPXDUARLLHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S2/c1-15(20-6-4-5-7-22(20)25)21-14-18(24)10-13-23(21)32(29,30)19-11-8-17(9-12-19)16(2)26-31(3,27)28/h4-14,16,26H,1H2,2-3H3.
What are the key properties of N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 494.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-chloro-2-[1-(2-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 21035235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).