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

C22H21ClFNO4S2 — CID 58651392

IUPACN-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cc2ccccc2F)cc1
InChIInChI=1S/C22H21ClFNO4S2/c1-15(25-30(2,26)27)16-7-10-20(11-8-16)31(28,29)22-12-9-19(23)14-18(22)13-17-5-3-4-6-21(17)24/h3-12,14-15,25H,13H2,1-2H3/t15-/m0/s1
InChIKeySWMCGRDKUGPLBO-HNNXBMFYSA-N
MW482.00 g/mol
LogP4.51
Rot. Bonds7

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

N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide (PubChem CID 58651392) has the molecular formula C22H21ClFNO4S2 and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide
PubChem CID58651392
Molecular FormulaC22H21ClFNO4S2
Molecular Weight482.00 g/mol
Exact Mass481.06
IUPAC NameN-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cc2ccccc2F)cc1
InChIInChI=1S/C22H21ClFNO4S2/c1-15(25-30(2,26)27)16-7-10-20(11-8-16)31(28,29)22-12-9-19(23)14-18(22)13-17-5-3-4-6-21(17)24/h3-12,14-15,25H,13H2,1-2H3/t15-/m0/s1
InChIKeySWMCGRDKUGPLBO-HNNXBMFYSA-N
XLogP4.51
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide (CID 58651392) is N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide is C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cc2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
The InChIKey is SWMCGRDKUGPLBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClFNO4S2/c1-15(25-30(2,26)27)16-7-10-20(11-8-16)31(28,29)22-12-9-19(23)14-18(22)13-17-5-3-4-6-21(17)24/h3-12,14-15,25H,13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide has a molecular weight of 482.00 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-chloro-2-[(2-fluorophenyl)methyl]phenyl]sulfonylphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 58651392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).