N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide

C21H20FNO6S3 — CID 10051574

IUPACN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H20FNO6S3/c1-15(23-30(2,24)25)16-11-13-17(14-12-16)31(26,27)20-9-5-6-10-21(20)32(28,29)19-8-4-3-7-18(19)22/h3-15,23H,1-2H3/t15-/m0/s1
InChIKeyNEUMZXQQTUBMDK-HNNXBMFYSA-N
MW497.59 g/mol
LogP3.10
Rot. Bonds7

About N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide

N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 10051574) has the molecular formula C21H20FNO6S3 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID10051574
Molecular FormulaC21H20FNO6S3
Molecular Weight497.59 g/mol
Exact Mass497.04
IUPAC NameN-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H20FNO6S3/c1-15(23-30(2,24)25)16-11-13-17(14-12-16)31(26,27)20-9-5-6-10-21(20)32(28,29)19-8-4-3-7-18(19)22/h3-15,23H,1-2H3/t15-/m0/s1
InChIKeyNEUMZXQQTUBMDK-HNNXBMFYSA-N
XLogP3.10
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 10051574) is N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is NEUMZXQQTUBMDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FNO6S3/c1-15(23-30(2,24)25)16-11-13-17(14-12-16)31(26,27)20-9-5-6-10-21(20)32(28,29)19-8-4-3-7-18(19)22/h3-15,23H,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 497.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 10051574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).